2-methyl-9-[(1-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 481352
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c1(n(cnc1)C)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1cncn1C)c1ccccc1
• InChI: InChI=1S/C21H30N4/c1-23-14-19(18-6-4-3-5-7-18)12-21(16-23)8-10-25(11-9-21)15-20-13-22-17-24(20)2/h3-7,13,17,19H,8-12,14-16H2,1-2H3
• InChIKey: PDKPJKAQIUXSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[(1-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-9-[(3-methylimidazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-9-[(1-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.773971
• LogD (pH = 7.4): -0.55724543
• Log P: 2.27507
• 摩尔折射率: 104.4329 cm^3
• 极化性: 40.301884 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.5
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3