methyl 2-[1-({2-chloro-5-[(propan-2-yl)carbamoyl]phenyl}carbamoyl)pyrrolidin-3-yl]acetate

• ChemBase编号: 413371
• 分子式: C18H24ClN3O4
• 平均质量: 381.85386
• 单一同位素质量: 381.14553394
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1cc(C(=O)NC(C)C)ccc1Cl
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cc(ccc1Cl)C(=O)NC(C)C
• InChI: InChI=1S/C18H24ClN3O4/c1-11(2)20-17(24)13-4-5-14(19)15(9-13)21-18(25)22-7-6-12(10-22)8-16(23)26-3/h4-5,9,11-12H,6-8,10H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: ACPGNCJFFDVVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-({2-chloro-5-[(propan-2-yl)carbamoyl]phenyl}carbamoyl)pyrrolidin-3-yl]acetate
• IUPAC传统名: methyl 2-(1-{[2-chloro-5-(isopropylcarbamoyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• 别名: methyl {1-[({2-chloro-5-[(isopropylamino)carbonyl]phenyl}amino)carbonyl]pyrrolidin-3-yl}acetate

理论计算性质

JChem

• Acid pKa: 11.91095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8174977
• LogD (pH = 7.4): 1.8174853
• Log P: 1.8174981
• 摩尔折射率: 100.3865 cm^3
• 极化性: 37.76358 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.47
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6