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

• ChemBase编号: 392622
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C(=O)c2c3NCCCc3ccc2)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cccc2c1NCCC2)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-2-21-10-19(18(25)26)11-22(9-14(19)17(21)24)16(23)13-7-3-5-12-6-4-8-20-15(12)13/h3,5,7,14,20H,2,4,6,8-11H2,1H3,(H,25,26)/t14-,19+/m0/s1
• InChIKey: MIEAFUXVJSEZEU-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-ethyl-1-oxo-5-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-2-ethyl-1-oxo-5-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-ethyl-1-oxo-5-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.157623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61883473
• LogD (pH = 7.4): -2.2883978
• Log P: 0.48955044
• 摩尔折射率: 97.1256 cm^3
• 极化性: 35.92714 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.11
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3