N-(cyclohexylmethyl)-2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]acetamide

• ChemBase编号: 782228
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)CC(=O)NCC1CCCCC1
• Canonical SMILES: O=C(CN1C[C@H]([C@@](C1)(C)O)C)NCC1CCCCC1
• InChI: InChI=1S/C15H28N2O2/c1-12-9-17(11-15(12,2)19)10-14(18)16-8-13-6-4-3-5-7-13/h12-13,19H,3-11H2,1-2H3,(H,16,18)/t12-,15+/m1/s1
• InChIKey: SBKRUPIEUFTNLO-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]acetamide
• IUPAC传统名: N-(cyclohexylmethyl)-2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]acetamide
• 别名: N-(cyclohexylmethyl)-2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.376055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1213131
• LogD (pH = 7.4): 0.622776
• Log P: 1.2171695
• 摩尔折射率: 76.4501 cm^3
• 极化性: 30.253265 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.49
• LOG S: -3.28
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4