(1'R,4R,5S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-5-hydroxy-3,5-dihydro-2',4',6',12'-tetraazaspiro[imidazole-4,17'-pentacyclo[10.6.0.01,5.06,10.014,18]octadecane]-2',7',9'-trien-11'-one

• ChemBase编号: 128797
• 分子式: C17H22ClN9O2
• 平均质量: 419.86868
• 单一同位素质量: 419.15849867
• SMILES: Cl[C@@H]1[C@@]2(NC(=N[C@H]2O)N)[C@H]2[C@]34N=C(N[C@H]3n3c(C(=O)N4C[C@@H]2[C@H]1CN)ccc3)N
• Canonical SMILES: NC[C@@H]1[C@H]2CN3[C@@]4([C@@H]2[C@@]2([C@H]1Cl)NC(=N[C@H]2O)N)N=C(N[C@H]4n1c(C3=O)ccc1)N
• InChI: InChI=1S/C17H22ClN9O2/c18-10-6(4-19)7-5-27-11(28)8-2-1-3-26(8)12-17(27,25-14(20)22-12)9(7)16(10)13(29)23-15(21)24-16/h1-3,6-7,9-10,12-13,29H,4-5,19H2,(H3,20,22,25)(H3,21,23,24)/t6-,7-,9+,10+,12+,13+,16+,17-/m1/s1
• InChIKey: VYOQBYCIIJYKJA-VORKOXQSSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,4R,5S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-5-hydroxy-3,5-dihydro-2',4',6',12'-tetraazaspiro[imidazole-4,17'-pentacyclo[10.6.0.0^1,^5.0^6,^1^0.0^1^4,^1^8]octadecane]-2',7',9'-trien-11'-one
• IUPAC系统名: 2,2'-Diamino-11-(aminomethyl)-12-chloro-1,1',3a,5',10a,11,12,13a-octahydro-5'-hydroxy-spiro[8H-cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13(10H),4'-[4H]imidazol]-8-one
• IUPAC传统名: (1'R,4R,5S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-5-hydroxy-3,5-dihydro-2',4',6',12'-tetraazaspiro[imidazole-4,17'-pentacyclo[10.6.0.0^1,^5.0^6,^1^0.0^1^4,^1^8]octadecane]-2',7',9'-trien-11'-one
• 别名: Palau'amine

登记号

• CAS号: 148717-58-2
• PubChem SID: 162223101
• PubChem CID: 71308253
• 维基百科标题: Palau'amine

理论计算性质

• Acid pKa: 11.851503
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -9.057061
• LogD (pH = 7.4): -5.766992
• Log P: -1.6789693
• 摩尔折射率: 102.0766 cm^3
• 极化性: 39.496147 Å^3
• 极化表面积: 172.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false