7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pentan-3-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 447917
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(CC1)C(CC)CC
• Canonical SMILES: CCC(N1CCC2(C1)CCCN(C2=O)Cc1cc(OC)ccc1F)CC
• InChI: InChI=1S/C21H31FN2O2/c1-4-17(5-2)24-12-10-21(15-24)9-6-11-23(20(21)25)14-16-13-18(26-3)7-8-19(16)22/h7-8,13,17H,4-6,9-12,14-15H2,1-3H3
• InChIKey: XGHWCYAIRKMNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pentan-3-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pentan-3-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1-ethylpropyl)-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17570956
• LogD (pH = 7.4): 0.5317464
• Log P: 3.67001
• 摩尔折射率: 102.1086 cm^3
• 极化性: 39.55511 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -1.92
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3