8-[2-(3-chloro-2,6-difluorophenyl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 676915
• 分子式: C18H21ClF2N2O2
• 平均质量: 370.8213464
• 单一同位素质量: 370.12596204
• SMILES: c1(CC(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c(c(ccc1F)Cl)F
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C18H21ClF2N2O2/c1-2-22-11-18(10-16(22)25)5-7-23(8-6-18)15(24)9-12-14(20)4-3-13(19)17(12)21/h3-4H,2,5-11H2,1H3
• InChIKey: OZDACCHCOIKCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-chloro-2,6-difluorophenyl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(3-chloro-2,6-difluorophenyl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-chloro-2,6-difluorophenyl)acetyl]-2-ethyl-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): 1.9376346
• LogD (pH = 7.4): 1.9376348
• Log P: 1.9376348
• 摩尔折射率: 91.5285 cm^3
• 极化性: 34.75868 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: 2.74
• LOG S: -4.24
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3