7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(1-methylcyclopropyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 531375
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)CCC2(CC2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)CCC1(C)CC1)F
• InChI: InChI=1S/C23H31FN2O3/c1-22(9-10-22)8-6-20(27)26-13-11-23(16-26)7-3-12-25(21(23)28)15-17-14-18(29-2)4-5-19(17)24/h4-5,14H,3,6-13,15-16H2,1-2H3
• InChIKey: PRIJARXHDVXTIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(1-methylcyclopropyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(1-methylcyclopropyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[3-(1-methylcyclopropyl)propanoyl]-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): 2.7914891
• LogD (pH = 7.4): 2.79149
• Log P: 2.79149
• 摩尔折射率: 109.2148 cm^3
• 极化性: 42.21984 Å^3
• 极化表面积: 49.85 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: 2.87
• LOG S: -3.64
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5