2,4-dimethyl-5-{[2-(3-phenylpyrrolidin-1-yl)ethyl]carbamoyl}-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 464214
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(c([nH]c1C)C(=O)NCCN1CC(CC1)c1ccccc1)C)C(=O)O
• Canonical SMILES: O=C(c1[nH]c(c(c1C)C(=O)O)C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-13-17(20(25)26)14(2)22-18(13)19(24)21-9-11-23-10-8-16(12-23)15-6-4-3-5-7-15/h3-7,16,22H,8-12H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: TUUNVTMMFUUXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{[2-(3-phenylpyrrolidin-1-yl)ethyl]carbamoyl}-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 2,4-dimethyl-5-{[2-(3-phenylpyrrolidin-1-yl)ethyl]carbamoyl}-1H-pyrrole-3-carboxylic acid
• 别名: 2,4-dimethyl-5-({[2-(3-phenylpyrrolidin-1-yl)ethyl]amino}carbonyl)-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1168978
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.39033306
• LogD (pH = 7.4): -0.42015913
• Log P: -0.3902212
• 摩尔折射率: 102.2432 cm^3
• 极化性: 38.103123 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.82
• LOG S: -4.2
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 6