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

• ChemBase编号: 794108
• 分子式: C17H19ClF2N2O2
• 平均质量: 356.7947664
• 单一同位素质量: 356.11031198
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cc2c(c(ccc2F)Cl)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C17H19ClF2N2O2/c1-21-7-2-5-17(16(21)24)6-8-22(10-17)14(23)9-11-13(19)4-3-12(18)15(11)20/h3-4H,2,5-10H2,1H3
• InChIKey: MEIYTIHDGSWHEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-chloro-2,6-difluorophenyl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(3-chloro-2,6-difluorophenyl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-chloro-2,6-difluorophenyl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.77

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.092761
• LogD (pH = 7.4): 2.0927613
• Log P: 2.0927613
• 摩尔折射率: 86.8317 cm^3
• 极化性: 32.93895 Å^3
• 极化表面积: 40.62 Å^2