1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 743556
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: N1(CC([C@](C1)(O)C)(C)C)C(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)CCCN1CCCCC1
• InChI: InChI=1S/C16H30N2O2/c1-15(2)12-18(13-16(15,3)20)14(19)8-7-11-17-9-5-4-6-10-17/h20H,4-13H2,1-3H3/t16-/m0/s1
• InChIKey: WNVHIXXDOPGENH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: (3R)-3,4,4-trimethyl-1-[4-(1-piperidinyl)butanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.15807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1579952
• LogD (pH = 7.4): -0.7873344
• Log P: 1.194954
• 摩尔折射率: 81.5411 cm^3
• 极化性: 32.094196 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: 1.8
• LOG S: -2.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4