N-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase编号: 467326
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: C1(C(C1C(=O)NCC1CN(C(CO)CO)CC1)(C)C)(C)C
• Canonical SMILES: OCC(N1CCC(C1)CNC(=O)C1C(C1(C)C)(C)C)CO
• InChI: InChI=1S/C16H30N2O3/c1-15(2)13(16(15,3)4)14(21)17-7-11-5-6-18(8-11)12(9-19)10-20/h11-13,19-20H,5-10H2,1-4H3,(H,17,21)
• InChIKey: NVGCJJPIBVKAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-({1-[2-hydroxy-1-(hydroxymethyl)ethyl]pyrrolidin-3-yl}methyl)-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.714848
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1354787
• LogD (pH = 7.4): -1.4395956
• Log P: -0.08872563
• 摩尔折射率: 82.6333 cm^3
• 极化性: 32.72399 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.72
• LOG S: -2.85
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6