(3aR,6aR)-2-[1-(methoxymethyl)cyclobutanecarbonyl]-5-(pyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 531842
• 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(C(=O)C3(COC)CCC3)C1)CN(C2)c1ccncc1)C(=O)O
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)c1ccncc1)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-26-13-18(5-2-6-18)16(23)22-10-14-9-21(15-3-7-20-8-4-15)11-19(14,12-22)17(24)25/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: MSPGJIULLBRSLW-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[1-(methoxymethyl)cyclobutanecarbonyl]-5-(pyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[1-(methoxymethyl)cyclobutanecarbonyl]-5-(pyridin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-{[1-(methoxymethyl)cyclobutyl]carbonyl}-5-(4-pyridinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0812273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71380055
• LogD (pH = 7.4): -0.7447182
• Log P: -0.72173744
• 摩尔折射率: 95.2976 cm^3
• 极化性: 36.631737 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.43
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5