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

• ChemBase编号: 816877
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)CCCn1ccnc1C
• InChI: InChI=1S/C21H32N4O2/c1-17-22-11-15-23(17)12-4-8-19(26)24-14-10-21(16-24)9-5-13-25(20(21)27)18-6-2-3-7-18/h11,15,18H,2-10,12-14,16H2,1H3
• InChIKey: MYWFPAYKRDAUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[4-(2-methylimidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[4-(2-methyl-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): 0.13928257
• LogD (pH = 7.4): 0.9071274
• Log P: 1.1521943
• 摩尔折射率: 104.5309 cm^3
• 极化性: 40.45276 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: 1.47
• LOG S: -3.17
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5