(3aR,6aR)-2-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 707903
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCC1(CC1)COc1ccccc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C19H27N3O2/c1-22-10-15-9-20-12-19(15,13-22)17(23)21-11-18(7-8-18)14-24-16-5-3-2-4-6-16/h2-6,15,20H,7-14H2,1H3,(H,21,23)/t15-,19-/m1/s1
• InChIKey: XZPJMUUJTALPGK-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.674887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.937752
• LogD (pH = 7.4): -2.9075654
• Log P: 0.6926807
• 摩尔折射率: 93.4566 cm^3
• 极化性: 37.02085 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.82
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6