2-(3-hydroxypropyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 336629
• 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(Cc1nc(c[nH]1)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2[nH]cc(n2)C)CCC1=O
• InChI: InChI=1S/C17H28N4O2/c1-14-11-18-15(19-14)12-20-8-5-17(6-9-20)4-3-16(23)21(13-17)7-2-10-22/h11,22H,2-10,12-13H2,1H3,(H,18,19)
• InChIKey: MKIZFOYELHPAGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.005435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5283325
• LogD (pH = 7.4): -1.0071924
• Log P: -0.74488974
• 摩尔折射率: 89.7938 cm^3
• 极化性: 34.752697 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.95
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5