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

• ChemBase编号: 471803
• 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(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C17H24N2O3/c1-12-7-6-8-13(11-12)14(19(2)3)15(20)18-17(16(21)22)9-4-5-10-17/h6-8,11,14H,4-5,9-10H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: IHUVQWWCTAUWHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.864033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07993286
• LogD (pH = 7.4): -0.3275671
• Log P: -0.08500112
• 摩尔折射率: 84.7283 cm^3
• 极化性: 33.024433 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