(3R,4S)-3,4-dimethyl-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)piperidin-4-ol

• ChemBase编号: 607531
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C15H24N2O2/c1-10-9-17(7-6-15(10,4)19)14(18)13-8-11(2)16(5)12(13)3/h8,10,19H,6-7,9H2,1-5H3/t10-,15+/m1/s1
• InChIKey: LFNFJZLIPMOGJF-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0518806
• LogD (pH = 7.4): 1.0518808
• Log P: 1.0518808
• 摩尔折射率: 77.6636 cm^3
• 极化性: 28.945246 Å^3
• 极化表面积: 45.47 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: 1
• Log P: 0.93
• LOG S: -1.92
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 1