(3ar,6ar)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 526107
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: [C@]12(C(=O)NCc3cn(nc3)c3cc(OC)ccc3)[C@H](CNC1)CNC2
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C18H23N5O2/c1-25-16-4-2-3-15(5-16)23-10-13(7-22-23)6-21-17(24)18-11-19-8-14(18)9-20-12-18/h2-5,7,10,14,19-20H,6,8-9,11-12H2,1H3,(H,21,24)/t14-,18-
• InChIKey: LMDJERHKKUFQPB-PPUGGXLSSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.22028
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.3141413
• LogD (pH = 7.4): -4.4764714
• Log P: -0.24970548
• 摩尔折射率: 95.2247 cm^3
• 极化性: 37.455708 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.24
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5