(3ar,6ar)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 447274
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)[C@@]12[C@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H21N5O2/c23-15-12-3-1-2-4-13(12)21-14(22-15)5-6-20-16(24)17-9-18-7-11(17)8-19-10-17/h1-4,11,18-19H,5-10H2,(H,20,24)(H,21,22,23)/t11-,17-
• InChIKey: IGQIMHPUYLCHOR-QQVUYCAZSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.979685
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -7.255793
• LogD (pH = 7.4): -5.3026266
• Log P: -2.2340515
• 摩尔折射率: 91.3174 cm^3
• 极化性: 34.375057 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.55
• LOG S: -2.43
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 4