3-{[4-(1H-imidazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 455599
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H27N5O/c1-23-11-2-9-22-19(26)20(23)7-12-24(13-8-20)15-17-3-5-18(6-4-17)25-14-10-21-16-25/h3-6,10,14,16H,2,7-9,11-13,15H2,1H3,(H,22,26)
• InChIKey: YJPXWURAFPTJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1H-imidazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-{[4-(imidazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[4-(1H-imidazol-1-yl)benzyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.61348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.03116
• LogD (pH = 7.4): -1.079594
• Log P: 0.7159119
• 摩尔折射率: 113.7399 cm^3
• 极化性: 40.479214 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.62
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3