4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 740964
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C12(N(CCN(C1)Cc1cn(nc1)CC)C)CCN(C(=O)c1occc1)CC2
• Canonical SMILES: CCn1ncc(c1)CN1CCN(C2(C1)CCN(CC2)C(=O)c1ccco1)C
• InChI: InChI=1S/C20H29N5O2/c1-3-25-15-17(13-21-25)14-23-11-10-22(2)20(16-23)6-8-24(9-7-20)19(26)18-5-4-12-27-18/h4-5,12-13,15H,3,6-11,14,16H2,1-2H3
• InChIKey: IZIDWLKVVCBDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[(1-ethylpyrazol-4-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-9-(2-furoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.175229
• LogD (pH = 7.4): -0.41210347
• Log P: 0.63832045
• 摩尔折射率: 116.9761 cm^3
• 极化性: 40.053997 Å^3
• 极化表面积: 57.75 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: 0.44
• LOG S: -2.28
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 4