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

• ChemBase编号: 524187
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1[nH]cc(c(=O)c1C)C)C(=O)O)N(C)C
• InChI: InChI=1S/C18H26N4O4/c1-11-5-19-14(12(2)15(11)23)8-21-6-13-7-22(17(26)20(3)4)10-18(13,9-21)16(24)25/h5,13H,6-10H2,1-4H3,(H,19,23)(H,24,25)/t13-,18-/m0/s1
• InChIKey: RIEXNZMWQHMZAO-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-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.308265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1963854
• LogD (pH = 7.4): -3.2415488
• Log P: -3.1962085
• 摩尔折射率: 97.8311 cm^3
• 极化性: 36.869904 Å^3
• 极化表面积: 93.19 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: 0.64
• LOG S: -2.39
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 3