(3aR,6aS)-N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 658599
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: c1(n(nc(c1)C)Cc1c(Cl)cccc1)NC(=O)N1C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Nc1cc(nn1Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H22ClN5O/c1-12-6-17(24(22-12)11-13-4-2-3-5-16(13)19)21-18(25)23-9-14-7-20-8-15(14)10-23/h2-6,14-15,20H,7-11H2,1H3,(H,21,25)/t14-,15+
• InChIKey: COJLNDSZNRATSH-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-{2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-[1-(2-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.199285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7493036
• LogD (pH = 7.4): -1.6371125
• Log P: 1.4915768
• 摩尔折射率: 109.8715 cm^3
• 极化性: 37.432053 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.33
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3