(3aR,6aR)-2-(2-methyl-1H-pyrrole-3-carbonyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 857126
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: [C@]12([C@@H](CN(C(=O)c3c([nH]cc3)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1[nH]ccc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-12-15(2-5-19-12)16(22)21-9-13-8-20(14-3-6-25-7-4-14)10-18(13,11-21)17(23)24/h2,5,13-14,19H,3-4,6-11H2,1H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: XERZIURWLSEOSG-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.331035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9645417
• LogD (pH = 7.4): -2.9622107
• Log P: -2.962213
• 摩尔折射率: 92.9834 cm^3
• 极化性: 35.342632 Å^3
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.71
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 3