(3S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 319503
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1C[C@@H]([C@@](CC1)(O)C)O)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H22N2O3/c1-10-11(2)18-15-12(10)5-4-6-13(15)16(21)19-8-7-17(3,22)14(20)9-19/h4-6,14,18,20,22H,7-9H2,1-3H3/t14-,17+/m0/s1
• InChIKey: ZOBKHFFBPDLILZ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.465041
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9913245
• LogD (pH = 7.4): 0.9913241
• Log P: 0.99132454
• 摩尔折射率: 85.6668 cm^3
• 极化性: 33.44951 Å^3
• 极化表面积: 76.56 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: 3
• 质子供体: 3
• Log P: 0.66
• LOG S: -1.97
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 1