9-[2-(1H-imidazol-2-yl)benzoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 367156
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1c(c3ncc[nH]3)cccc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C19H23N5O2/c1-23-13-10-22-18(26)19(23)6-11-24(12-7-19)17(25)15-5-3-2-4-14(15)16-20-8-9-21-16/h2-5,8-9H,6-7,10-13H2,1H3,(H,20,21)(H,22,26)
• InChIKey: KGXALFNOVNIFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1H-imidazol-2-yl)benzoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(1H-imidazol-2-yl)benzoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[2-(1H-imidazol-2-yl)benzoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 12.342679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6238017
• LogD (pH = 7.4): 0.05701762
• Log P: 0.15568356
• 摩尔折射率: 109.3116 cm^3
• 极化性: 38.098057 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.93
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2