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

• ChemBase编号: 738041
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)OC)C)CC2)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C19H28N2O2/c1-15-12-16(4-5-17(15)23-3)13-21-10-8-19(9-11-21)7-6-18(22)20(2)14-19/h4-5,12H,6-11,13-14H2,1-3H3
• InChIKey: SMZBUMYDPLKPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-methoxy-3-methylbenzyl)-2-methyl-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): -0.9763462
• LogD (pH = 7.4): 0.6721813
• Log P: 2.154936
• 摩尔折射率: 93.2672 cm^3
• 极化性: 36.143463 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3