9-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 853421
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)c(nn(c1)C)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2cn(nc2C)C)CCC1=O
• InChI: InChI=1S/C20H31N5O2/c1-15-17(13-23(3)21-15)19(27)24-10-7-20(8-11-24)6-4-18(26)25(14-20)16-5-9-22(2)12-16/h13,16H,4-12,14H2,1-3H3
• InChIKey: QNBMGHYEHPSEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1,3-dimethylpyrazole-4-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-2-(1-methylpyrrolidin-3-yl)-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): -2.9542198
• LogD (pH = 7.4): -1.1799433
• Log P: -0.3181418
• 摩尔折射率: 116.1725 cm^3
• 极化性: 39.849537 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.95
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2