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

• ChemBase编号: 847975
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)n(ncc1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2ccnn2C)CCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-21-10-5-15(13-21)24-14-19(6-3-17(24)25)7-11-23(12-8-19)18(26)16-4-9-20-22(16)2/h4,9,15H,3,5-8,10-14H2,1-2H3
• InChIKey: ABXIWIMWHNGGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methyl-1H-pyrazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methylpyrazole-3-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2-(1-methyl-3-pyrrolidinyl)-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): -3.1654594
• LogD (pH = 7.4): -1.3913107
• Log P: -0.52951086
• 摩尔折射率: 111.4585 cm^3
• 极化性: 38.093155 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: -1.41
• LOG S: -1.93
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2