2-methyl-9-[1-(2-methylphenyl)piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 764610
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C(=O)CCC2(C1)CCN(C1CCN(c3c(C)cccc3)CC1)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H33N3O/c1-18-5-3-4-6-20(18)25-13-8-19(9-14-25)24-15-11-22(12-16-24)10-7-21(26)23(2)17-22/h3-6,19H,7-17H2,1-2H3
• InChIKey: WACIFQAVNSMRPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[1-(2-methylphenyl)piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[1-(2-methylphenyl)piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[1-(2-methylphenyl)piperidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9378814
• LogD (pH = 7.4): 0.17632714
• Log P: 2.5060606
• 摩尔折射率: 108.141 cm^3
• 极化性: 41.4154 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.36
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2