methyl 2-(1-{[3-(2-methoxyacetamido)-2-methylphenyl]carbamoyl}pyrrolidin-3-yl)acetate

• ChemBase编号: 455015
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N1CCC(C1)CC(=O)OC
• InChI: InChI=1S/C18H25N3O5/c1-12-14(19-16(22)11-25-2)5-4-6-15(12)20-18(24)21-8-7-13(10-21)9-17(23)26-3/h4-6,13H,7-11H2,1-3H3,(H,19,22)(H,20,24)
• InChIKey: QNPWVKYXWLPJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[3-(2-methoxyacetamido)-2-methylphenyl]carbamoyl}pyrrolidin-3-yl)acetate
• IUPAC传统名: methyl 2-(1-{[3-(2-methoxyacetamido)-2-methylphenyl]carbamoyl}pyrrolidin-3-yl)acetate
• 别名: methyl {1-[({3-[(methoxyacetyl)amino]-2-methylphenyl}amino)carbonyl]pyrrolidin-3-yl}acetate

理论计算性质

JChem

• Acid pKa: 12.778187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9427642
• LogD (pH = 7.4): 0.9427625
• Log P: 0.9427642
• 摩尔折射率: 98.7968 cm^3
• 极化性: 36.68118 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.63
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7