N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 849512
• 分子式: C25H25FN2O3
• 平均质量: 420.4760032
• 单一同位素质量: 420.18492089
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1C3(OC(=O)C1)CCCC3)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C25H25FN2O3/c1-15-19-12-16(4-9-21(19)28-23(15)17-5-7-18(26)8-6-17)14-27-24(30)20-13-22(29)31-25(20)10-2-3-11-25/h4-9,12,20,28H,2-3,10-11,13-14H2,1H3,(H,27,30)
• InChIKey: QRFVTBDNEABGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.345379
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2699924
• LogD (pH = 7.4): 4.2699924
• Log P: 4.2699924
• 摩尔折射率: 115.3861 cm^3
• 极化性: 46.804493 Å^3
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -5.12
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4