3-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-9-(1,2-oxazole-5-carbonyl)-3,9-diazaspiro[5.5]undecane

• ChemBase编号: 334633
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(n(nc1)CC=C)C)CN1CCC2(CCN(C(=O)c3oncc3)CC2)CC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCC2(CC1)CCN(CC2)C(=O)c1ccno1
• InChI: InChI=1S/C21H29N5O2/c1-3-10-26-17(2)18(15-22-26)16-24-11-5-21(6-12-24)7-13-25(14-8-21)20(27)19-4-9-23-28-19/h3-4,9,15H,1,5-8,10-14,16H2,2H3
• InChIKey: PNDDNJDKWWGAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-9-(1,2-oxazole-5-carbonyl)-3,9-diazaspiro[5.5]undecane
• IUPAC传统名: 3-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-9-(1,2-oxazole-5-carbonyl)-3,9-diazaspiro[5.5]undecane
• 别名: 3-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-9-(isoxazol-5-ylcarbonyl)-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6008772
• LogD (pH = 7.4): 0.14000547
• Log P: 1.3194652
• 摩尔折射率: 121.7683 cm^3
• 极化性: 41.093918 Å^3
• 极化表面积: 67.4 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: 0
• Log P: -0.22
• LOG S: -3.12
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5