1-{[2-(dimethylamino)-2-(3-methylphenyl)acetamido]methyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 430133
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(C(=O)O)(CNC(=O)C(c2cc(ccc2)C)N(C)C)CCCC1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C18H26N2O3/c1-13-7-6-8-14(11-13)15(20(2)3)16(21)19-12-18(17(22)23)9-4-5-10-18/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H,19,21)(H,22,23)
• InChIKey: MENAKJBBHIVHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(dimethylamino)-2-(3-methylphenyl)acetamido]methyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-{[2-(dimethylamino)-2-(3-methylphenyl)acetamido]methyl}cyclopentane-1-carboxylic acid
• 别名: 1-({[(dimethylamino)(3-methylphenyl)acetyl]amino}methyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1105437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13787207
• LogD (pH = 7.4): -0.10877584
• Log P: 0.13709022
• 摩尔折射率: 89.45 cm^3
• 极化性: 34.86378 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.4
• LOG S: -3.57
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6