(3aS,6aS)-2-{[4-(methylcarbamoyl)phenyl]methyl}-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 772677
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1ccc(C(=O)NC)cc1)C(=O)O
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-22-19(25)16-4-2-15(3-5-16)10-23-11-17-12-24(18-6-8-28-9-7-18)14-21(17,13-23)20(26)27/h2-5,17-18H,6-14H2,1H3,(H,22,25)(H,26,27)/t17-,21-/m0/s1
• InChIKey: WVJDHEBOBSBJIA-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{[4-(methylcarbamoyl)phenyl]methyl}-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{[4-(methylcarbamoyl)phenyl]methyl}-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-{4-[(methylamino)carbonyl]benzyl}-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 2.17
• LOG S: -3.88
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 106.7209 cm^3
• 极化性: 41.02919 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.581071
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.683998
• LogD (pH = 7.4): -2.984993
• Log P: -2.5326364