8-cyclobutanecarbonyl-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 518119
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1CCC1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H24F2N2O2/c21-16-5-4-14(10-17(16)22)12-24-13-20(11-18(24)25)6-8-23(9-7-20)19(26)15-2-1-3-15/h4-5,10,15H,1-3,6-9,11-13H2
• InChIKey: RCSYBSQXBPBOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclobutanecarbonyl-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-cyclobutanecarbonyl-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(cyclobutylcarbonyl)-2-(3,4-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0912797
• LogD (pH = 7.4): 2.0912805
• Log P: 2.0912805
• 摩尔折射率: 93.866 cm^3
• 极化性: 35.735527 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: 2.29
• LOG S: -3.8
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3