7-(2-cyclohexylethyl)-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 863858
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C12(C(=O)N(CCC3CCCCC3)CCC2)CN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(C1)CCCN(C2=O)CCC1CCCCC1
• InChI: InChI=1S/C23H35N3O/c1-19-7-5-10-21(24-19)17-25-16-13-23(18-25)12-6-14-26(22(23)27)15-11-20-8-3-2-4-9-20/h5,7,10,20H,2-4,6,8-9,11-18H2,1H3
• InChIKey: MJUVDVRODFFBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-cyclohexylethyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47941497
• LogD (pH = 7.4): 2.232803
• Log P: 3.3426194
• 摩尔折射率: 109.549 cm^3
• 极化性: 43.056606 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 4.04
• LOG S: -4.26
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5