(3S,4S)-4-cyclopropyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 707804
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N1(C(=O)c2c3NCCCc3ccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C18H22N2O3/c21-17(13-5-1-3-12-4-2-8-19-16(12)13)20-9-14(11-6-7-11)15(10-20)18(22)23/h1,3,5,11,14-15,19H,2,4,6-10H2,(H,22,23)/t14-,15+/m0/s1
• InChIKey: NOZFATDTBGNCQE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3157926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0126342
• LogD (pH = 7.4): -0.7086338
• Log P: 2.0263147
• 摩尔折射率: 88.4801 cm^3
• 极化性: 32.828724 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.28
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3