2-({2-[(dicyclopropylmethyl)(methyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 713973
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(N(C(C1CC1)C1CC1)C)c1c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C17H22N2O3/c1-19(16(11-6-7-11)12-8-9-12)17(22)13-4-2-3-5-14(13)18-10-15(20)21/h2-5,11-12,16,18H,6-10H2,1H3,(H,20,21)
• InChIKey: DEXXMNUXKQKRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(dicyclopropylmethyl)(methyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[dicyclopropylmethyl(methyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(2-{[(dicyclopropylmethyl)(methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.800938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79134536
• LogD (pH = 7.4): -0.76847655
• Log P: 2.4929214
• 摩尔折射率: 84.7624 cm^3
• 极化性: 31.788874 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.98
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7