2-[2-(1H-imidazol-4-yl)ethyl]-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 378357
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)N(c1ccccc1)C
• Canonical SMILES: O=C(N(c1ccccc1)C)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H29N5O2/c1-25(19-5-3-2-4-6-19)21(29)26-13-10-22(11-14-26)9-7-20(28)27(16-22)12-8-18-15-23-17-24-18/h2-6,15,17H,7-14,16H2,1H3,(H,23,24)
• InChIKey: BXLXSOXIJOGWMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20883921
• LogD (pH = 7.4): 0.94585407
• Log P: 0.9978599
• 摩尔折射率: 111.4137 cm^3
• 极化性: 42.76436 Å^3
• 极化表面积: 72.54 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: 1.76
• LOG S: -3.59
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4