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

• ChemBase编号: 738309
• 分子式: C15H17ClN2O3
• 平均质量: 308.76008
• 单一同位素质量: 308.09277009
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(c1[nH]c2c(c1Cl)cccc2)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H17ClN2O3/c1-15(21)6-7-18(8-11(15)19)14(20)13-12(16)9-4-2-3-5-10(9)17-13/h2-5,11,17,19,21H,6-8H2,1H3/t11-,15+/m0/s1
• InChIKey: NJZXURWAZQHOLT-XHDPSFHLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.27462
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.80238694
• LogD (pH = 7.4): 0.8023367
• Log P: 0.8023876
• 摩尔折射率: 80.1582 cm^3
• 极化性: 31.848194 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: 0.48
• LOG S: -1.86
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 1