N-cyclopentyl-3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propanamide

• ChemBase编号: 377170
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: C1([C@](CN(C1)CCC(=O)NC1CCCC1)(O)C)(C)C
• Canonical SMILES: O=C(NC1CCCC1)CCN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H28N2O2/c1-14(2)10-17(11-15(14,3)19)9-8-13(18)16-12-6-4-5-7-12/h12,19H,4-11H2,1-3H3,(H,16,18)/t15-/m0/s1
• InChIKey: OJNMVVDUWGGWTC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propanamide
• 别名: N-cyclopentyl-3-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.172232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1578956
• LogD (pH = 7.4): -0.76905125
• Log P: 1.1869525
• 摩尔折射率: 76.1606 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: 1.42
• LOG S: -2.37
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4