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

• ChemBase编号: 523916
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: c1(NC(=O)N2[C@H]3[C@@H](CC2)CNC3)n(ncc1C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1NC(=O)N1CC[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C18H22ClN5O/c1-12-8-21-24(11-13-2-4-15(19)5-3-13)17(12)22-18(25)23-7-6-14-9-20-10-16(14)23/h2-5,8,14,16,20H,6-7,9-11H2,1H3,(H,22,25)/t14-,16+/m0/s1
• InChIKey: NEJINRGCJKMFES-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.733205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.96059895
• LogD (pH = 7.4): -0.5739018
• Log P: 2.2734423
• 摩尔折射率: 109.9822 cm^3
• 极化性: 37.429432 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: 1.81
• LOG S: -3.37
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3