7-(2-methoxyethyl)-2-[1-(4-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 781419
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C2CCN(c3ccc(cc3)C)CC2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H35N3O2/c1-19-4-6-20(7-5-19)24-13-8-21(9-14-24)26-15-11-23(18-26)10-3-12-25(22(23)27)16-17-28-2/h4-7,21H,3,8-18H2,1-2H3
• InChIKey: PHUCDBOFBKJLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[1-(4-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[1-(4-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[1-(4-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9787741
• LogD (pH = 7.4): -0.34996033
• Log P: 2.5264506
• 摩尔折射率: 114.6353 cm^3
• 极化性: 43.93954 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.48
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5