2-[cyclopentyl(prop-2-en-1-yl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 728371
• 分子式: C17H22FNO2
• 平均质量: 291.3604832
• 单一同位素质量: 291.16345717
• SMILES: c1(C(N(C2CCCC2)CC=C)C(=O)O)cc(c(cc1)F)C
• Canonical SMILES: C=CCN(C(c1ccc(c(c1)C)F)C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H22FNO2/c1-3-10-19(14-6-4-5-7-14)16(17(20)21)13-8-9-15(18)12(2)11-13/h3,8-9,11,14,16H,1,4-7,10H2,2H3,(H,20,21)
• InChIKey: VNGQUFZSPPJBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(prop-2-en-1-yl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: [cyclopentyl(prop-2-en-1-yl)amino](4-fluoro-3-methylphenyl)acetic acid
• 别名: [allyl(cyclopentyl)amino](4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.6372931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6164639
• LogD (pH = 7.4): 1.6151899
• Log P: 1.6164613
• 摩尔折射率: 81.2641 cm^3
• 极化性: 31.227108 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.37
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6