propan-2-yl 3-[(3-carbamoylphenyl)methyl]pyrrolidine-1-carboxylate

• ChemBase编号: 689572
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)OC(C)C
• Canonical SMILES: CC(OC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N)C
• InChI: InChI=1S/C16H22N2O3/c1-11(2)21-16(20)18-7-6-13(10-18)8-12-4-3-5-14(9-12)15(17)19/h3-5,9,11,13H,6-8,10H2,1-2H3,(H2,17,19)
• InChIKey: ICTAMBYLGROCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 3-[(3-carbamoylphenyl)methyl]pyrrolidine-1-carboxylate
• IUPAC传统名: isopropyl 3-[(3-carbamoylphenyl)methyl]pyrrolidine-1-carboxylate
• 别名: isopropyl 3-[3-(aminocarbonyl)benzyl]pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0095205
• LogD (pH = 7.4): 2.0095212
• Log P: 2.0095212
• 摩尔折射率: 80.8373 cm^3
• 极化性: 30.915617 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.77
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5