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

• ChemBase编号: 417588
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: [C@@]12(C(=O)N(Cc3nc(no3)c3ccc(cc3)OC)C)[C@H](CNC2)CNC1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(C(=O)[C@]12CNC[C@@H]2CNC1)C
• InChI: InChI=1S/C18H23N5O3/c1-23(17(24)18-10-19-7-13(18)8-20-11-18)9-15-21-16(22-26-15)12-3-5-14(25-2)6-4-12/h3-6,13,19-20H,7-11H2,1-2H3/t13-,18-
• InChIKey: GKKMLSAKJMPQJO-KTXOBNNYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.9761834
• LogD (pH = 7.4): -4.048982
• Log P: 0.25845727
• 摩尔折射率: 107.1139 cm^3
• 极化性: 37.623127 Å^3
• 极化表面积: 92.52 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: 7
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.16
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5