2-(2-hydroxypropyl)-9-[(1-methyl-1H-imidazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 378417
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n(cnc1)C)CC2)CC(O)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)Cc2cncn2C)CCC1=O)O
• InChI: InChI=1S/C17H28N4O2/c1-14(22)10-21-12-17(4-3-16(21)23)5-7-20(8-6-17)11-15-9-18-13-19(15)2/h9,13-14,22H,3-8,10-12H2,1-2H3
• InChIKey: JNICMRRHWPYTPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8778696
• LogD (pH = 7.4): -1.2655946
• Log P: -0.4491339
• 摩尔折射率: 90.2029 cm^3
• 极化性: 34.74704 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.2
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4