2-[2-(1H-imidazol-4-yl)ethyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 757381
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)Cc1onc(c1)C
• InChI: InChI=1S/C19H27N5O2/c1-15-10-17(26-22-15)12-23-8-5-19(6-9-23)4-2-18(25)24(13-19)7-3-16-11-20-14-21-16/h10-11,14H,2-9,12-13H2,1H3,(H,20,21)
• InChIKey: OKZDLNNRXWMEPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2304373
• LogD (pH = 7.4): -0.7204241
• Log P: 0.13959034
• 摩尔折射率: 99.4184 cm^3
• 极化性: 37.87328 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.19
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5