N-ethyl-2,2,3,3-tetramethyl-N-[2-(pyrrolidin-1-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 601416
• 分子式: C16H30N2O
• 平均质量: 266.4222
• 单一同位素质量: 266.23581359
• SMILES: C1(C(C1C(=O)N(CCN1CCCC1)CC)(C)C)(C)C
• Canonical SMILES: CCN(C(=O)C1C(C1(C)C)(C)C)CCN1CCCC1
• InChI: InChI=1S/C16H30N2O/c1-6-18(12-11-17-9-7-8-10-17)14(19)13-15(2,3)16(13,4)5/h13H,6-12H2,1-5H3
• InChIKey: QKBQVZAGKBIJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,2,3,3-tetramethyl-N-[2-(pyrrolidin-1-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: N-ethyl-2,2,3,3-tetramethyl-N-[2-(pyrrolidin-1-yl)ethyl]cyclopropane-1-carboxamide
• 别名: N-ethyl-2,2,3,3-tetramethyl-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.80346894
• LogD (pH = 7.4): 0.9271665
• Log P: 2.1522424
• 摩尔折射率: 80.0146 cm^3
• 极化性: 31.480774 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5