1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 577507
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(C(=O)N1C[C@H]([C@@](CC1)(C1CCC1)O)C)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C17H24N2O3/c1-12-11-19(10-8-17(12,22)13-5-3-6-13)16(21)15(20)14-7-4-9-18(14)2/h4,7,9,12-13,22H,3,5-6,8,10-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: LVELVTRHRJPUBT-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 14.279442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3007561
• LogD (pH = 7.4): 1.3007561
• Log P: 1.3007561
• 摩尔折射率: 83.9776 cm^3
• 极化性: 32.335983 Å^3
• 极化表面积: 62.54 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: 0.51
• LOG S: -1.86
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3