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

• ChemBase编号: 431194
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C20H29N3O/c1-16-7-5-10-18(21-16)22-14-12-20(15-22)11-6-13-23(19(20)24)17-8-3-2-4-9-17/h5,7,10,17H,2-4,6,8-9,11-15H2,1H3
• InChIKey: WNMOGZSGPYZMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(6-methylpyridin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(6-methylpyridin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-(6-methylpyridin-2-yl)-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): 1.8203931
• LogD (pH = 7.4): 3.1292655
• Log P: 3.3406246
• 摩尔折射率: 96.8618 cm^3
• 极化性: 37.138016 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.47
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2