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

• ChemBase编号: 369390
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1oc(C(=O)NC)cc1)C(=O)O
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H27N3O5/c1-20-17(23)16-3-2-15(27-16)10-21-8-13-9-22(14-4-6-26-7-5-14)12-19(13,11-21)18(24)25/h2-3,13-14H,4-12H2,1H3,(H,20,23)(H,24,25)/t13-,19-/m0/s1
• InChIKey: MXCSVELYCVLEQY-DJJJIMSYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.712206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.850277
• LogD (pH = 7.4): -3.6383743
• Log P: -3.5471122
• 摩尔折射率: 98.9893 cm^3
• 极化性: 37.96887 Å^3
• 极化表面积: 95.25 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: 1.43
• LOG S: -3.17
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 5