2-[2-(1H-imidazol-4-yl)ethyl]-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 614310
• 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)CN(Cc1nc(oc1)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: Cc1occ(n1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C19H27N5O2/c1-15-22-17(11-26-15)10-23-7-2-5-19(12-23)6-3-18(25)24(13-19)8-4-16-9-20-14-21-16/h9,11,14H,2-8,10,12-13H2,1H3,(H,20,21)
• InChIKey: XUTHPJGVXPMVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5493505
• LogD (pH = 7.4): -0.2743599
• Log P: 0.026009113
• 摩尔折射率: 97.9813 cm^3
• 极化性: 37.87245 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: -0.15
• LOG S: -2.98
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5