N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 521105
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(C(=O)NC[C@@H]2[C@H](CNC2)CO)c(c(cc(c1C)C)C)C
• Canonical SMILES: OC[C@H]1CNC[C@@H]1CNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H26N2O2/c1-10-5-11(2)13(4)16(12(10)3)17(21)19-8-14-6-18-7-15(14)9-20/h5,14-15,18,20H,6-9H2,1-4H3,(H,19,21)/t14-,15-/m1/s1
• InChIKey: FZSHZQIAZAQAEQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2,3,5,6-tetramethylbenzamide
• 别名: N-{[(3R*,4R*)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.258958
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4654751
• LogD (pH = 7.4): -1.2257051
• Log P: 1.7724457
• 摩尔折射率: 86.774 cm^3
• 极化性: 32.683094 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4