8-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 442606
• 分子式: C22H32ClN3O
• 平均质量: 389.96198
• 单一同位素质量: 389.22339034
• SMILES: N1(C(=O)CC2(C1)CCN(C1CCN(c3cc(c(cc3)C)Cl)CC1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C1CCN(CC1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C22H32ClN3O/c1-3-24-16-22(15-21(24)27)8-12-26(13-9-22)18-6-10-25(11-7-18)19-5-4-17(2)20(23)14-19/h4-5,14,18H,3,6-13,15-16H2,1-2H3
• InChIKey: ITGBMJUWFCEWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37471402
• LogD (pH = 7.4): 0.87338144
• Log P: 3.0223446
• 摩尔折射率: 113.0934 cm^3
• 极化性: 43.265648 Å^3
• 极化表面积: 26.79 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: 4.28
• LOG S: -5.7
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3