1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 465591
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H32N2O2/c1-5-8-18-9-6-14(7-10-18)11-15(20)19-12-16(2,3)17(4,21)13-19/h14,21H,5-13H2,1-4H3/t17-/m0/s1
• InChIKey: BQOGUADGZKGRGA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: (3R)-3,4,4-trimethyl-1-[(1-propyl-4-piperidinyl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8585579
• LogD (pH = 7.4): -0.46046266
• Log P: 1.4819732
• 摩尔折射率: 86.0897 cm^3
• 极化性: 33.935722 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.1
• LOG S: -3.16
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4