7-[(2,3-difluorophenyl)methyl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 851397
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)C2(CC2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)C1(C)CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N2O2/c1-19(7-8-19)17(25)24-11-9-20(13-24)6-3-10-23(18(20)26)12-14-4-2-5-15(21)16(14)22/h2,4-5H,3,6-13H2,1H3
• InChIKey: ANLFEQAOQORCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-[(1-methylcyclopropyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7146595
• LogD (pH = 7.4): 2.7146604
• Log P: 2.7146604
• 摩尔折射率: 93.8178 cm^3
• 极化性: 35.735382 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3