(3R,4R)-4-ethyl-1-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)piperidine-3,4-diol

• ChemBase编号: 795452
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1c(C)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C18H23FN2O3/c1-4-18(24)7-8-21(10-15(18)22)17(23)16-11(2)13-9-12(19)5-6-14(13)20(16)3/h5-6,9,15,22,24H,4,7-8,10H2,1-3H3/t15-,18-/m1/s1
• InChIKey: ISDBITYABXPZTG-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(5-fluoro-1,3-dimethylindole-2-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381497
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6006646
• LogD (pH = 7.4): 1.6006643
• Log P: 1.6006647
• 摩尔折射率: 90.0317 cm^3
• 极化性: 34.966995 Å^3
• 极化表面积: 65.7 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: 2
• Log P: 0.9
• LOG S: -2.41
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2