9-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 375799
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: c1(cc(c(cc1OC)C)CN1CCC2(CNC(=O)CC2)CC1)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCC2(CC1)CCC(=O)NC2
• InChI: InChI=1S/C21H32N2O2/c1-15(2)18-12-17(16(3)11-19(18)25-4)13-23-9-7-21(8-10-23)6-5-20(24)22-14-21/h11-12,15H,5-10,13-14H2,1-4H3,(H,22,24)
• InChIKey: PBQLZTOJLUHXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-isopropyl-4-methoxy-2-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.606762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.04513783
• LogD (pH = 7.4): 1.5282301
• Log P: 3.176269
• 摩尔折射率: 102.5613 cm^3
• 极化性: 39.750565 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.94
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4