4-[(3'aR,6'aS)-4',6',12-trioxo-3'-(propan-2-yl)-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

• ChemBase编号: 219904
• 分子式: C31H26N4O5
• 平均质量: 534.56194
• 单一同位素质量: 534.19031995
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(OC(=O)C)cc4)C(N3)C(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(NC2C(C)C)c2nc3ccccc3c(=O)n2c2c1cccc2
• InChI: InChI=1S/C31H26N4O5/c1-16(2)26-24-25(29(39)34(28(24)38)18-12-14-19(15-13-18)40-17(3)36)31(33-26)21-9-5-7-11-23(21)35-27(37)20-8-4-6-10-22(20)32-30(31)35/h4-16,24-26,33H,1-3H3/t24-,25-,26?,31?/m1/s1
• InChIKey: RVSUYFSVLQGCKJ-XARMTZMGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3'aR,6'aS)-4',6',12-trioxo-3'-(propan-2-yl)-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate
• IUPAC传统名: 4-[(3'aR,6'aS)-3'-isopropyl-4',6',12-trioxo-2',3',3'a,6'a-tetrahydrospiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

登记号

• PubChem SID: 164275814
• PubChem CID: 17571774

理论计算性质

• 极化性: 55.95859 Å^3
• 极化表面积: 108.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 12.098146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8230252
• LogD (pH = 7.4): 3.3326247
• Log P: 3.5637457
• 摩尔折射率: 146.1414 cm^3

分子性质

产品相关信息

• 成盐信息: cluster with 10% couropitine
• 分类: Derivatives & analogs of Natural Compounds