4-[(3'aS,6'aR)-3'-(2-carbamoylethyl)-6-chloro-7-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

• ChemBase编号: 210384
• 分子式: C25H23ClN4O6
• 平均质量: 510.92632
• 单一同位素质量: 510.13061216
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)C(N2)CCC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)OC(=O)C)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C25H23ClN4O6/c1-11-16(26)8-7-15-21(11)28-24(35)25(15)20-19(17(29-25)9-10-18(27)32)22(33)30(23(20)34)13-3-5-14(6-4-13)36-12(2)31/h3-8,17,19-20,29H,9-10H2,1-2H3,(H2,27,32)(H,28,35)/t17?,19-,20+,25?/m1/s1
• InChIKey: CYEDUMLTSBWXIT-UIMQCXHPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3'aS,6'aR)-3'-(2-carbamoylethyl)-6-chloro-7-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate
• IUPAC传统名: 4-[(3'aS,6'aR)-3'-(2-carbamoylethyl)-6-chloro-7-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

登记号

• PubChem SID: 164266294
• PubChem CID: 16403270

理论计算性质

• Acid pKa: 11.520437
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1460468
• LogD (pH = 7.4): 0.57660705
• Log P: 1.1895044
• 摩尔折射率: 128.4612 cm^3
• 极化性: 49.535496 Å^3
• 极化表面积: 147.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds