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

• ChemBase编号: 583733
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2n(ccn2)C)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C19H27N5O2/c1-14-16(15(2)26-21-14)11-24-13-19(10-18(24)25)4-7-23(8-5-19)12-17-20-6-9-22(17)3/h6,9H,4-5,7-8,10-13H2,1-3H3
• InChIKey: XDTMHYQACXTJDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7033634
• LogD (pH = 7.4): -0.28350985
• Log P: -0.047060236
• 摩尔折射率: 100.1361 cm^3
• 极化性: 37.71708 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.25
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4