(3aS,6aS)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-(2-methoxyacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 577855
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: [C@@]12([C@H](CN(C1)C(=O)COC)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: COCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1[nH]cc(c(=O)c1C)C)C(=O)O
• InChI: InChI=1S/C18H25N3O5/c1-11-4-19-14(12(2)16(11)23)7-20-5-13-6-21(15(22)8-26-3)10-18(13,9-20)17(24)25/h4,13H,5-10H2,1-3H3,(H,19,23)(H,24,25)/t13-,18-/m0/s1
• InChIKey: CPDOYSXWMPLJCB-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-(2-methoxyacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-(2-methoxyacetyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-(methoxyacetyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2076182
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.486502
• LogD (pH = 7.4): -3.5298533
• Log P: -3.4865808
• 摩尔折射率: 95.8144 cm^3
• 极化性: 36.44565 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 0.02
• LOG S: -3.18
• 极化表面积: 102.94 Å^2
• 可自由旋转的化学键: 5