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

• ChemBase编号: 767025
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1(c(ncc1)C)C(CC(=O)N1CCC2(CN(C(=O)CC2)CCOC)CC1)C
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)CC(n2ccnc2C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O3/c1-16(24-11-8-21-17(24)2)14-19(26)22-9-6-20(7-10-22)5-4-18(25)23(15-20)12-13-27-3/h8,11,16H,4-7,9-10,12-15H2,1-3H3
• InChIKey: HUDPCBYRUMWIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-[3-(2-methylimidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.19808
• LogD (pH = 7.4): -0.42284453
• Log P: -0.188935
• 摩尔折射率: 103.3742 cm^3
• 极化性: 40.048832 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.47
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6