9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 740076
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)CCc1cnn(c1)C
• InChI: InChI=1S/C20H32N4O2/c1-22-14-17(13-21-22)5-9-23-10-7-20(8-11-23)6-4-19(25)24(16-20)15-18-3-2-12-26-18/h13-14,18H,2-12,15-16H2,1H3
• InChIKey: CMZOHOXUXJHDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(1-methylpyrazol-4-yl)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.229445
• LogD (pH = 7.4): -0.60431844
• Log P: 0.9342962
• 摩尔折射率: 113.6759 cm^3
• 极化性: 39.53017 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.2
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5