4,6-dimethyl-3-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 565613
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c1-19-16-20(2)26-23(29)22(19)24(30)28-15-12-25(18-28)11-7-14-27(17-25)13-6-10-21-8-4-3-5-9-21/h3-5,8-9,16H,6-7,10-15,17-18H2,1-2H3,(H,26,29)
• InChIKey: ZBCUHANVBOGLOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.045829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6804356
• LogD (pH = 7.4): 0.6317389
• Log P: 2.5483487
• 摩尔折射率: 122.5865 cm^3
• 极化性: 46.52223 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.86
• LOG S: -5.24
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5