9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 773996
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1c([nH]nc1C)C)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H34N4O3/c1-16-19(17(2)24-23-16)5-6-20(27)25-11-9-22(10-12-25)8-7-21(28)26(15-22)14-18-4-3-13-29-18/h18H,3-15H2,1-2H3,(H,23,24)
• InChIKey: AEISZPPOTVYDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6307931
• LogD (pH = 7.4): 0.63417685
• Log P: 0.6342201
• 摩尔折射率: 112.4276 cm^3
• 极化性: 42.913746 Å^3
• 极化表面积: 78.53 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: 1.18
• LOG S: -3.14
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5