7-cyclohexyl-2-[4-(1H-imidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 691040
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)CCCn2cncc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)CCCn1cncc1
• InChI: InChI=1S/C21H32N4O2/c26-19(8-4-12-23-15-11-22-17-23)24-14-10-21(16-24)9-5-13-25(20(21)27)18-6-2-1-3-7-18/h11,15,17-18H,1-10,12-14,16H2
• InChIKey: PLACVLLEOGACDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[4-(1H-imidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[4-(imidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[4-(1H-imidazol-1-yl)butanoyl]-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): 0.9408317
• LogD (pH = 7.4): 1.4049999
• Log P: 1.4736983
• 摩尔折射率: 104.6912 cm^3
• 极化性: 40.52917 Å^3
• 极化表面积: 58.44 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: 1.95
• LOG S: -3.58
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5