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

• ChemBase编号: 702895
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1COCC1)CC2)CCc1c[nH]nc1
• Canonical SMILES: O=C1CCC2(CN1CCc1cn[nH]c1)CCN(CC2)CC1CCOC1
• InChI: InChI=1S/C19H30N4O2/c24-18-1-4-19(15-23(18)7-2-16-11-20-21-12-16)5-8-22(9-6-19)13-17-3-10-25-14-17/h11-12,17H,1-10,13-15H2,(H,20,21)
• InChIKey: JFKRZMNZUCAXPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0434127
• LogD (pH = 7.4): -2.0855315
• Log P: 0.41080603
• 摩尔折射率: 98.7989 cm^3
• 极化性: 37.846577 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 0.81
• LOG S: -2.42
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5