8-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 335195
• 分子式: C26H27F2N3O3
• 平均质量: 467.5076864
• 单一同位素质量: 467.20204818
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCC2(N(C(=O)CC2)OCc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N2OCc1ccccc1F)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C26H27F2N3O3/c1-17-20(19-6-4-8-22(28)25(19)29-17)15-24(33)30-13-11-26(12-14-30)10-9-23(32)31(26)34-16-18-5-2-3-7-21(18)27/h2-8,29H,9-16H2,1H3
• InChIKey: NPCHZVVKINYYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-[(2-fluorobenzyl)oxy]-8-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1151788
• LogD (pH = 7.4): 3.115179
• Log P: 3.115179
• 摩尔折射率: 124.1202 cm^3
• 极化性: 48.12925 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.32
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5