9-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 696349
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H23FN2O3/c1-21-15-5-4-14(20)11-13(15)12-16(21)18(24)22-8-6-19(7-9-22)17(23)3-2-10-25-19/h4-5,11-12,17,23H,2-3,6-10H2,1H3
• InChIKey: LQFSOHGRVJJZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(5-fluoro-1-methylindole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3167967
• LogD (pH = 7.4): 1.3167965
• Log P: 1.3167967
• 摩尔折射率: 92.8755 cm^3
• 极化性: 36.228718 Å^3
• 极化表面积: 54.7 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: 1
• Log P: 0.7
• LOG S: -2.32
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1