2-cyclopropyl-8-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 417709
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H25N5O2/c1-14-9-21-18-16(10-22-25(18)11-14)19(27)23-8-2-6-20(12-23)7-5-17(26)24(13-20)15-3-4-15/h9-11,15H,2-8,12-13H2,1H3
• InChIKey: ZYYMMAYTPKKAGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-2,8-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): 0.97039825
• LogD (pH = 7.4): 0.9704017
• Log P: 0.97040176
• 摩尔折射率: 111.9059 cm^3
• 极化性: 38.14806 Å^3
• 极化表面积: 70.81 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: -1.08
• LOG S: -2.27
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2