2-(3-hydroxypropyl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 513464
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(ccn1)C)CN1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2nccn2C)CCC1=O
• InChI: InChI=1S/C17H28N4O2/c1-19-10-7-18-15(19)12-20-8-2-5-17(13-20)6-4-16(23)21(14-17)9-3-11-22/h7,10,22H,2-6,8-9,11-14H2,1H3
• InChIKey: NMVXARSHAVJIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1727037
• LogD (pH = 7.4): -0.7418138
• Log P: -0.4966764
• 摩尔折射率: 89.945 cm^3
• 极化性: 34.747875 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.03
• LOG S: -2.87
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5