(4S)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 414673
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H28N2O2/c1-7-19-12(2)10-14(13(19)3)15(20)18-9-8-17(6,21)16(4,5)11-18/h10,21H,7-9,11H2,1-6H3/t17-/m0/s1
• InChIKey: JHTPNAYBNHVKKU-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5038805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9010401
• LogD (pH = 7.4): 1.9010404
• Log P: 1.9010404
• 摩尔折射率: 86.7551 cm^3
• 极化性: 32.624203 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.05
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2