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

• ChemBase编号: 819051
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)CC(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)CC(C)C)F
• InChI: InChI=1S/C21H29FN2O3/c1-15(2)11-19(25)24-10-8-21(14-24)7-4-9-23(20(21)26)13-16-12-17(27-3)5-6-18(16)22/h5-6,12,15H,4,7-11,13-14H2,1-3H3
• InChIKey: YAIVXSVSADTFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(3-methylbutanoyl)-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): 2.5105999
• LogD (pH = 7.4): 2.5106003
• Log P: 2.5106003
• 摩尔折射率: 101.9409 cm^3
• 极化性: 39.269287 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.31
• LOG S: -3.16
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3