1-[(2-fluorophenyl)methoxy]-8-(1-methylazepane-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 775725
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: N1(C2(CCN(C(=O)C3N(C)CCCCC3)CC2)CCC1=O)OCc1c(F)cccc1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1F
• InChI: InChI=1S/C23H32FN3O3/c1-25-14-6-2-3-9-20(25)22(29)26-15-12-23(13-16-26)11-10-21(28)27(23)30-17-18-7-4-5-8-19(18)24/h4-5,7-8,20H,2-3,6,9-17H2,1H3
• InChIKey: NLYYSFQSSRTUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methoxy]-8-(1-methylazepane-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methoxy]-8-(1-methylazepane-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-[(2-fluorobenzyl)oxy]-8-[(1-methyl-2-azepanyl)carbonyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59870696
• LogD (pH = 7.4): 1.1597378
• Log P: 2.2382035
• 摩尔折射率: 112.863 cm^3
• 极化性: 43.763706 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -4.19
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4