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

• ChemBase编号: 516415
• 分子式: C19H24F2N2O
• 平均质量: 334.4034664
• 单一同位素质量: 334.18566984
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(CC1)C1CCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H24F2N2O/c20-16-7-1-4-14(17(16)21)12-22-10-3-8-19(18(22)24)9-11-23(13-19)15-5-2-6-15/h1,4,7,15H,2-3,5-6,8-13H2
• InChIKey: WRCPQOVOHCMJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclobutyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclobutyl-7-(2,3-difluorobenzyl)-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): -0.40971416
• LogD (pH = 7.4): 0.37964934
• Log P: 3.0620887
• 摩尔折射率: 89.4586 cm^3
• 极化性: 34.157276 Å^3
• 极化表面积: 23.55 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: 2.73
• LOG S: -3.17
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3