(3R,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 382322
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-5-22-15(3)12-18(16(22)4)19(23)21-9-8-20(24,14(2)13-21)17-6-10-25-11-7-17/h12,14,17,24H,5-11,13H2,1-4H3/t14-,20+/m1/s1
• InChIKey: VTSGYAJCVJNXQI-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4736675
• LogD (pH = 7.4): 1.4736676
• Log P: 1.4736677
• 摩尔折射率: 100.9571 cm^3
• 极化性: 38.12004 Å^3
• 极化表面积: 54.7 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: 1
• Log P: 1.37
• LOG S: -2.91
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3