(3R,4R)-4-ethyl-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidine-3,4-diol

• ChemBase编号: 827171
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C16H26N2O3/c1-5-16(21)7-8-17(10-14(16)19)15(20)13-9-11(3)18(6-2)12(13)4/h9,14,19,21H,5-8,10H2,1-4H3/t14-,16-/m1/s1
• InChIKey: JFKOLCHZQZUHFK-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7615928
• LogD (pH = 7.4): 0.76159257
• Log P: 0.761593
• 摩尔折射率: 83.6169 cm^3
• 极化性: 31.421707 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.02
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3