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

• ChemBase编号: 742616
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C18H20N2O3/c1-23-17(21)11-13-9-10-20(12-13)18(22)19-16-8-4-6-14-5-2-3-7-15(14)16/h2-8,13H,9-12H2,1H3,(H,19,22)
• InChIKey: WYOSEYDRKSFKNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.733338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3552308
• LogD (pH = 7.4): 2.355229
• Log P: 2.3552308
• 摩尔折射率: 88.8894 cm^3
• 极化性: 34.93138 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.55
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4