N-(2-chloro-4-methylphenyl)-3-(diethylamino)pyrrolidine-1-carboxamide

• ChemBase编号: 769679
• 分子式: C16H24ClN3O
• 平均质量: 309.83426
• 单一同位素质量: 309.16079008
• SMILES: C(=O)(N1CC(CC1)N(CC)CC)Nc1c(cc(cc1)C)Cl
• Canonical SMILES: CCN(C1CCN(C1)C(=O)Nc1ccc(cc1Cl)C)CC
• InChI: InChI=1S/C16H24ClN3O/c1-4-19(5-2)13-8-9-20(11-13)16(21)18-15-7-6-12(3)10-14(15)17/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H,18,21)
• InChIKey: BTJPRCLRVJRLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-methylphenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-methylphenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
• 别名: N-(2-chloro-4-methylphenyl)-3-(diethylamino)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.261315
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.22148727
• LogD (pH = 7.4): 1.1688062
• Log P: 3.1226912
• 摩尔折射率: 89.32 cm^3
• 极化性: 33.673542 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.67
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4