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

• ChemBase编号: 850230
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC2(CN(C(=O)CC2)C2CN(CC2)C)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C20H31N5O2/c1-3-24-11-6-17(21-24)19(27)23-12-8-20(9-13-23)7-4-18(26)25(15-20)16-5-10-22(2)14-16/h6,11,16H,3-5,7-10,12-15H2,1-2H3
• InChIKey: VEZBWQJKQCOPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-1H-pyrazole-3-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-ethylpyrazole-3-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-1H-pyrazol-3-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): -2.3427885
• LogD (pH = 7.4): -0.56865335
• Log P: 0.2931463
• 摩尔折射率: 115.9576 cm^3
• 极化性: 39.93176 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: -0.88
• LOG S: -2.48
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3