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

• ChemBase编号: 602532
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC2(CN(C(=O)CC2)CC=C)CC1)C)C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)CCc2n[nH]c(c2C)C)CCC1=O
• InChI: InChI=1S/C20H30N4O2/c1-4-11-24-14-20(8-7-19(24)26)9-12-23(13-10-20)18(25)6-5-17-15(2)16(3)21-22-17/h4H,1,5-14H2,2-3H3,(H,21,22)
• InChIKey: RSFZYQXFDWUWPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2026088
• LogD (pH = 7.4): 1.2028451
• Log P: 1.2028481
• 摩尔折射率: 103.3615 cm^3
• 极化性: 39.009697 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.52
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5