(3ar,6ar)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 523660
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: [C@@]12(C(=O)N(Cc3nc(no3)c3cc(ccc3)C)C)[C@@H](CNC1)CNC2
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)[C@]12CNC[C@@H]2CNC1)C
• InChI: InChI=1S/C18H23N5O2/c1-12-4-3-5-13(6-12)16-21-15(25-22-16)9-23(2)17(24)18-10-19-7-14(18)8-20-11-18/h3-6,14,19-20H,7-11H2,1-2H3/t14-,18-
• InChIKey: HLUXRFTXTJWXPW-PPUGGXLSSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2802925
• LogD (pH = 7.4): -3.353091
• Log P: 0.9543483
• 摩尔折射率: 105.6919 cm^3
• 极化性: 36.85812 Å^3
• 极化表面积: 83.29 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: 6
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.43
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4