3-[N-(propan-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)formamido]propanamide

• ChemBase编号: 774903
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: C1(C(C1(C)C)(C)C)C(=O)N(CCC(=O)N)C(C)C
• Canonical SMILES: CC(N(C(=O)C1C(C1(C)C)(C)C)CCC(=O)N)C
• InChI: InChI=1S/C14H26N2O2/c1-9(2)16(8-7-10(15)17)12(18)11-13(3,4)14(11,5)6/h9,11H,7-8H2,1-6H3,(H2,15,17)
• InChIKey: RRYRLGSTKNQQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-(propan-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)formamido]propanamide
• IUPAC传统名: 3-[N-isopropyl-1-(2,2,3,3-tetramethylcyclopropyl)formamido]propanamide
• 别名: N~3~-isopropyl-N~3~-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-beta-alaninamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.0524288
• Log P: 1.0524288
• 摩尔折射率: 71.4795 cm^3
• 极化性: 28.206182 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.725687
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0524266

Provided by Chembridge

• Log P: 1.42
• LOG S: -2.27
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1