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

• ChemBase编号: 737487
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCc1c[nH]nc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H32N4O3/c26-19(5-1-3-17-13-22-23-14-17)24-10-8-21(9-11-24)7-6-20(27)25(16-21)15-18-4-2-12-28-18/h13-14,18H,1-12,15-16H2,(H,22,23)
• InChIKey: WGVBFSCLBKGDRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74771315
• LogD (pH = 7.4): 0.7478554
• Log P: 0.74785733
• 摩尔折射率: 107.2874 cm^3
• 极化性: 41.233166 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.6
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6