(3R,4R)-N-cyclopentyl-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxamide

• ChemBase编号: 434209
• 分子式: C12H22N2O2
• 平均质量: 226.31528
• 单一同位素质量: 226.16812795
• SMILES: N1(C(=O)NC2CCCC2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)NC1CCCC1
• InChI: InChI=1S/C12H22N2O2/c1-9-7-14(8-12(9,2)16)11(15)13-10-5-3-4-6-10/h9-10,16H,3-8H2,1-2H3,(H,13,15)/t9-,12+/m1/s1
• InChIKey: DZRRAFAKSASYPZ-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-cyclopentyl-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-cyclopentyl-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-cyclopentyl-3-hydroxy-3,4-dimethyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.334301
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.67989516
• LogD (pH = 7.4): 0.67989624
• Log P: 0.6798963
• 摩尔折射率: 62.1594 cm^3
• 极化性: 24.3526 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.19
• LOG S: -1.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1