1-[2-(dimethylamino)-2-(2-methylphenyl)acetamido]cyclopentane-1-carboxylic acid

• ChemBase编号: 460998
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(NC1(C(=O)O)CCCC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C17H24N2O3/c1-12-8-4-5-9-13(12)14(19(2)3)15(20)18-17(16(21)22)10-6-7-11-17/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: WWYUJSNHRSSLIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.86668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.085330114
• LogD (pH = 7.4): -0.31563598
• Log P: -0.08933521
• 摩尔折射率: 84.7283 cm^3
• 极化性: 33.02473 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.38
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5