(3aS,6aS)-2-cyclobutanecarbonyl-5-[(4-methoxypyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 481943
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1nccc(c1)OC)C(=O)O
• Canonical SMILES: COc1ccnc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-26-16-5-6-20-15(7-16)10-21-8-14-9-22(17(23)13-3-2-4-13)12-19(14,11-21)18(24)25/h5-7,13-14H,2-4,8-12H2,1H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: QTKGTMFWKHLCIM-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(4-methoxypyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(4-methoxypyridin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-[(4-methoxy-2-pyridinyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7863374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3645468
• LogD (pH = 7.4): -2.5004187
• Log P: -2.3668222
• 摩尔折射率: 94.3258 cm^3
• 极化性: 36.98836 Å^3
• 极化表面积: 82.97 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5