2-cyclopropyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 326573
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)C(CC2(C1)CCN(Cc1ncc[nH]1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)Cc1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-21-19(17-4-2-1-3-5-17)14-22(16-26(21)18-6-7-18)8-12-25(13-9-22)15-20-23-10-11-24-20/h1-5,10-11,18-19H,6-9,12-16H2,(H,23,24)
• InChIKey: WSPMEYDLRBQVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33852753
• LogD (pH = 7.4): 1.6861117
• Log P: 1.8962371
• 摩尔折射率: 105.9253 cm^3
• 极化性: 41.224792 Å^3
• 极化表面积: 52.23 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: 2.06
• LOG S: -3.62
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4