2-cyclopentyl-9-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 541103
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1c(ncc1)C)CC2)C1CCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)CCn1ccnc1C
• InChI: InChI=1S/C21H32N4O2/c1-17-22-11-15-23(17)12-7-19(26)24-13-9-21(10-14-24)8-6-20(27)25(16-21)18-4-2-3-5-18/h11,15,18H,2-10,12-14,16H2,1H3
• InChIKey: TUJSHZAMOQBHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[3-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21630338
• LogD (pH = 7.4): 0.55245304
• Log P: 0.7961674
• 摩尔折射率: 104.3251 cm^3
• 极化性: 40.45273 Å^3
• 极化表面积: 58.44 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: 1.38
• LOG S: -3.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4