7-cyclohexyl-2-[3-(pyridin-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 639316
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)CCc2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)CCc1ccncc1
• InChI: InChI=1S/C22H31N3O2/c26-20(8-7-18-9-13-23-14-10-18)24-16-12-22(17-24)11-4-15-25(21(22)27)19-5-2-1-3-6-19/h9-10,13-14,19H,1-8,11-12,15-17H2
• InChIKey: IATOFKYZZNFBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[3-(pyridin-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[3-(pyridin-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-(3-pyridin-4-ylpropanoyl)-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): 2.1129117
• LogD (pH = 7.4): 2.2277384
• Log P: 2.2294796
• 摩尔折射率: 105.0524 cm^3
• 极化性: 40.96508 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.59
• LOG S: -2.81
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4