(3aR,6aR)-2-cyclopropanecarbonyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 704470
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1c(C)n[nH]c1C)C1CC1
• InChI: InChI=1S/C17H25N5O2/c1-10-14(11(2)21-20-10)6-19-16(24)17-8-18-5-13(17)7-22(9-17)15(23)12-3-4-12/h12-13,18H,3-9H2,1-2H3,(H,19,24)(H,20,21)/t13-,17-/m1/s1
• InChIKey: QUHWALAZYKPJOF-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.838709
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.3892164
• LogD (pH = 7.4): -3.9812403
• Log P: -1.1529987
• 摩尔折射率: 90.7935 cm^3
• 极化性: 34.547367 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.2
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4