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

• ChemBase编号: 684138
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H21N5O2/c1-22-8-11-6-18-9-17(11,10-22)16(24)19-7-14-20-13-5-3-2-4-12(13)15(23)21-14/h2-5,11,18H,6-10H2,1H3,(H,19,24)(H,20,21,23)/t11-,17-/m1/s1
• InChIKey: JFTIJZBMGWXLPH-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.62375
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.699234
• LogD (pH = 7.4): -4.521096
• Log P: -2.0079563
• 摩尔折射率: 91.9127 cm^3
• 极化性: 34.374905 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.15
• LOG S: -2.77
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3