(3aR,6aS)-5-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 449747
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1C[C@]2([C@@H](C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1cc2CCCCc2n(c1=O)C)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-20-13-5-3-2-4-10(13)6-11(15(20)23)16(24)21-7-12-14(22)19-8-18(12,9-21)17(25)26/h6,12H,2-5,7-9H2,1H3,(H,19,22)(H,25,26)/t12-,18+/m0/s1
• InChIKey: CDCPUFSZHSTOON-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8595295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8541126
• LogD (pH = 7.4): -4.443401
• Log P: -1.2093552
• 摩尔折射率: 92.5019 cm^3
• 极化性: 34.757042 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.11
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 2