(1R,3S)-3-{[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 415643
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(c2c(CCC1)cccc2)CCNC(=O)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H24N2O3/c21-17(14-7-8-15(12-14)18(22)23)19-9-11-20-10-3-5-13-4-1-2-6-16(13)20/h1-2,4,6,14-15H,3,5,7-12H2,(H,19,21)(H,22,23)/t14-,15+/m0/s1
• InChIKey: UADHDTDDIQNEQN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-({[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]amino}carbonyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0525403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1330754
• LogD (pH = 7.4): -0.54092664
• Log P: 1.6153893
• 摩尔折射率: 88.6319 cm^3
• 极化性: 33.762802 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.88
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5