(3aR,6aR)-2-(cyclobutylmethyl)-5-(4-methylpyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 503400
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(ccnc3)C)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1cnccc1C)CC1CCC1
• InChI: InChI=1S/C19H25N3O3/c1-13-5-6-20-7-16(13)17(23)22-10-15-9-21(8-14-3-2-4-14)11-19(15,12-22)18(24)25/h5-7,14-15H,2-4,8-12H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: JIPLYJPDTORJKE-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(cyclobutylmethyl)-5-(4-methylpyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(cyclobutylmethyl)-5-(4-methylpyridine-3-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclobutylmethyl)-5-[(4-methyl-3-pyridinyl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0913346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7249613
• LogD (pH = 7.4): -1.6828107
• Log P: -1.6833965
• 摩尔折射率: 94.0267 cm^3
• 极化性: 36.003304 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.62
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4