2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 451033
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: n1c([nH]cc1)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C21H30N4/c1-2-24-15-19(18-6-4-3-5-7-18)14-21(17-24)8-12-25(13-9-21)16-20-22-10-11-23-20/h3-7,10-11,19H,2,8-9,12-17H2,1H3,(H,22,23)
• InChIKey: SBQOPFSVPVJZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 12.619311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8651521
• LogD (pH = 7.4): -0.22627285
• Log P: 2.5613673
• 摩尔折射率: 103.7343 cm^3
• 极化性: 40.38633 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 3.24
• LOG S: -3.43
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4