3-(diethylamino)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 357065
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(=O)(N1CC(CC1)N(CC)CC)Nc1c(cc(cc1C)C)C
• Canonical SMILES: CCN(C1CCN(C1)C(=O)Nc1c(C)cc(cc1C)C)CC
• InChI: InChI=1S/C18H29N3O/c1-6-20(7-2)16-8-9-21(12-16)18(22)19-17-14(4)10-13(3)11-15(17)5/h10-11,16H,6-9,12H2,1-5H3,(H,19,22)
• InChIKey: OWUDTRTUIWEBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylamino)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(diethylamino)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide
• 别名: 3-(diethylamino)-N-mesitylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.203755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.20130746
• LogD (pH = 7.4): 1.5915992
• Log P: 3.5454893
• 摩尔折射率: 94.5976 cm^3
• 极化性: 35.3316 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: 3.0
• LOG S: -3.98
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4