7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 313798
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H20FN3O3/c1-11-13-8-12(19)4-5-14(13)20-15(11)16(23)22-7-3-6-18(10-22)9-21(2)17(24)25-18/h4-5,8,20H,3,6-7,9-10H2,1-2H3
• InChIKey: UERSJDCXRFCWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(5-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.557965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0287628
• LogD (pH = 7.4): 2.0287628
• Log P: 2.028763
• 摩尔折射率: 90.1971 cm^3
• 极化性: 35.005047 Å^3
• 极化表面积: 65.64 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: 0.67
• LOG S: -2.29
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 1