3-ethyl-8-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 391341
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C19H22FN3O3/c1-3-22-11-19(26-18(22)25)6-8-23(9-7-19)17(24)16-12(2)14-10-13(20)4-5-15(14)21-16/h4-5,10,21H,3,6-9,11H2,1-2H3
• InChIKey: XQJWMFXBAXBNCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(5-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.5617285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9281679
• LogD (pH = 7.4): 1.9281677
• Log P: 1.928168
• 摩尔折射率: 95.1665 cm^3
• 极化性: 36.83862 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2