(1R,3S)-3-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 399007
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(c2c(CC1)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)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H22N2O3/c20-16(13-5-6-14(11-13)17(21)22)18-8-10-19-9-7-12-3-1-2-4-15(12)19/h1-4,13-14H,5-11H2,(H,18,20)(H,21,22)/t13-,14+/m0/s1
• InChIKey: KCBHEKAONVJDRO-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.336957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7217722
• LogD (pH = 7.4): -0.98940194
• Log P: 1.6409922
• 摩尔折射率: 84.0309 cm^3
• 极化性: 31.925205 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: 1.09
• LOG S: -2.34
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5