(3S,4S)-4-cyclopropyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 763854
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H22N2O3/c21-17(13-7-12-3-1-2-4-16(12)19-8-13)20-9-14(11-5-6-11)15(10-20)18(22)23/h7-8,11,14-15H,1-6,9-10H2,(H,22,23)/t14-,15+/m0/s1
• InChIKey: NJIVUHYZSJPDSQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7141252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.085452355
• LogD (pH = 7.4): -1.450073
• Log P: 0.8243273
• 摩尔折射率: 85.2772 cm^3
• 极化性: 32.563995 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 1.41
• LOG S: -2.7
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3