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

• ChemBase编号: 553475
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C23H35N3O2/c1-17-13-18(2)24-21(27)20(17)22(28)26-12-10-23(16-26)9-6-11-25(15-23)14-19-7-4-3-5-8-19/h13,19H,3-12,14-16H2,1-2H3,(H,24,27)
• InChIKey: CDPXZXKZTSLXFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.084384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1176693
• LogD (pH = 7.4): -0.3040009
• Log P: 2.0590968
• 摩尔折射率: 114.3629 cm^3
• 极化性: 43.63556 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.03
• LOG S: -5.09
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3