1-{[(3,5,7-trimethyl-1H-indol-2-yl)formamido]methyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 444955
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCC1(C(=O)O)CCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCC1(CCCC1)C(=O)O
• InChI: InChI=1S/C19H24N2O3/c1-11-8-12(2)15-14(9-11)13(3)16(21-15)17(22)20-10-19(18(23)24)6-4-5-7-19/h8-9,21H,4-7,10H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: OHKWICPXBDPSBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3,5,7-trimethyl-1H-indol-2-yl)formamido]methyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-{[(3,5,7-trimethyl-1H-indol-2-yl)formamido]methyl}cyclopentane-1-carboxylic acid
• 别名: 1-({[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]amino}methyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.306581
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6276085
• LogD (pH = 7.4): 0.887803
• Log P: 3.8459976
• 摩尔折射率: 93.38 cm^3
• 极化性: 36.331455 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.13
• LOG S: -5.12
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4