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

• ChemBase编号: 335854
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CC(n1c(ncc1)C)C)CC2)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CC1)CC(n1ccnc1C)C
• InChI: InChI=1S/C20H30N4O2/c1-15(23-12-9-21-16(23)2)13-19(26)22-10-7-20(8-11-22)6-5-18(25)24(14-20)17-3-4-17/h9,12,15,17H,3-8,10-11,13-14H2,1-2H3
• InChIKey: SSSYBMGYHUWXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[3-(2-methylimidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): -0.68553996
• LogD (pH = 7.4): 0.08969551
• Log P: 0.32360506
• 摩尔折射率: 99.5419 cm^3
• 极化性: 38.61454 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: 0.6
• LOG S: -2.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4