(3aS,6aS)-5-(1H-1,3-benzodiazol-2-ylmethyl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 436109
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1nc2c([nH]1)cccc2)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)Cc1nc2c([nH]1)cccc2)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c24-17-13-8-22(9-16-20-14-3-1-2-4-15(14)21-16)10-19(13,18(25)26)11-23(17)7-12-5-6-12/h1-4,12-13H,5-11H2,(H,20,21)(H,25,26)/t13-,19-/m0/s1
• InChIKey: YXHFHCFIKKKCTG-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-(1H-1,3-benzodiazol-2-ylmethyl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-(1H-1,3-benzodiazol-2-ylmethyl)-2-(cyclopropylmethyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-(1H-benzimidazol-2-ylmethyl)-2-(cyclopropylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4735725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.064818
• LogD (pH = 7.4): -2.1305377
• Log P: -2.0645862
• 摩尔折射率: 94.123 cm^3
• 极化性: 37.805412 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.73
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5