(3aS,6aS)-5-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 488119
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(c2c(cc3c(n2)CCC3)C(=O)N)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nc2CCCc2cc1C(=O)N)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-2-21-8-18(17(25)26)9-22(7-12(18)16(21)24)15-11(14(19)23)6-10-4-3-5-13(10)20-15/h6,12H,2-5,7-9H2,1H3,(H2,19,23)(H,25,26)/t12-,18+/m0/s1
• InChIKey: UHJQFKQAXRJLRB-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-[3-(aminocarbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8828087
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8179058
• LogD (pH = 7.4): -2.9333675
• Log P: -1.7471211
• 摩尔折射率: 94.2704 cm^3
• 极化性: 35.001034 Å^3
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 4