2-{[2-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 370852
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(C(=O)c1ccccc1NCC(=O)O)C
• InChI: InChI=1S/C18H27N3O4/c1-20(12-14-7-8-21(13-14)9-10-25-2)18(24)15-5-3-4-6-16(15)19-11-17(22)23/h3-6,14,19H,7-13H2,1-2H3,(H,22,23)
• InChIKey: AFSSCVMMGLEUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[2-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)carbamoyl)phenyl]amino}acetic acid
• 别名: [(2-{[{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.617237
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8267678
• LogD (pH = 7.4): -1.8306077
• Log P: -1.8222519
• 摩尔折射率: 97.821 cm^3
• 极化性: 36.59077 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.24
• LOG S: -2.0
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 9