3-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-9-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 499120
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c2cc(no2)C(=O)N2CCC3(CC2)CCN(CCC3)C)c(n(nc1)C)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-16(14-21-24(15)3)18-13-17(22-27-18)19(26)25-11-7-20(8-12-25)5-4-9-23(2)10-6-20/h13-14H,4-12H2,1-3H3
• InChIKey: IZOISWCXUWJBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-9-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-9-methyl-3,9-diazaspiro[5.6]dodecane
• 别名: 3-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-9-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 极化性: 40.778336 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1293316
• LogD (pH = 7.4): -1.3262199
• Log P: 1.3413866
• 摩尔折射率: 117.3582 cm^3

Provided by Chembridge

• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.25