9-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 668016
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cn1nccc1C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)Cn2nccc2C)CCC1=O
• InChI: InChI=1S/C20H31N5O2/c1-16-4-9-21-25(16)14-19(27)23-11-7-20(8-12-23)6-3-18(26)24(15-20)17-5-10-22(2)13-17/h4,9,17H,3,5-8,10-15H2,1-2H3
• InChIKey: BQKXAWKDPSQLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(5-methylpyrazol-1-yl)acetyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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): -3.0658066
• LogD (pH = 7.4): -1.291354
• Log P: -0.42955026
• 摩尔折射率: 115.5591 cm^3
• 极化性: 40.13605 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.5
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3