1-{4-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 541303
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C17H26N2O3/c1-6-13-9-19(8-7-17(13,5)22)16(21)14-10(2)15(12(4)20)18-11(14)3/h13,18,22H,6-9H2,1-5H3/t13-,17+/m0/s1
• InChIKey: JOORWRSQQZGIJX-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

Provided by Chembridge

• LOG S: -2.64
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 1.41

JChem

• 摩尔折射率: 87.5397 cm^3
• 极化性: 32.779182 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.468019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0642821
• LogD (pH = 7.4): 1.064279
• Log P: 1.0642822