1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 678221
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C17H21FN2O3/c1-10-12(11-4-3-5-13(18)16(11)19-10)8-15(22)20-7-6-17(2,23)14(21)9-20/h3-5,14,19,21,23H,6-9H2,1-2H3/t14-,17+/m0/s1
• InChIKey: NAVWYIQTHOQACU-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone
• 别名: (3S*,4R*)-1-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.434591
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6007704
• LogD (pH = 7.4): 0.60077006
• Log P: 0.6007705
• 摩尔折射率: 84.8934 cm^3
• 极化性: 33.41584 Å^3
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.55
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2