3-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 557478
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: c1(C(=O)N2CC3(CN(CCC4CCCCC4)CCC3)CC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)C(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C24H37N3O2/c1-18-15-21(22(28)25-19(18)2)23(29)27-14-11-24(17-27)10-6-12-26(16-24)13-9-20-7-4-3-5-8-20/h15,20H,3-14,16-17H2,1-2H3,(H,25,28)
• InChIKey: HCMGJESHGPTLOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.0296955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7200296
• LogD (pH = 7.4): 0.3409156
• Log P: 2.4669685
• 摩尔折射率: 119.0409 cm^3
• 极化性: 45.477913 Å^3
• 极化表面积: 52.65 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: 3.51
• LOG S: -5.74
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4