2-(3-methoxypropyl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 438923
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(nc[nH]1)C)CN1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H28N4O2/c1-14-15(19-13-18-14)11-20-7-4-17(5-8-20)10-16(22)21(12-17)6-3-9-23-2/h13H,3-12H2,1-2H3,(H,18,19)
• InChIKey: VDZXENQUIDASBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[(5-methyl-3H-imidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3636656
• LogD (pH = 7.4): -1.4906207
• Log P: -0.6994972
• 摩尔折射率: 90.4945 cm^3
• 极化性: 34.823578 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 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: 61.46 Å^2
• 可自由旋转的化学键: 6