2-(3-methoxypropyl)-8-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 855884
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H27N5O3/c1-15-16(13-21-17-4-7-22-25(15)17)19(27)23-9-5-20(6-10-23)12-18(26)24(14-20)8-3-11-28-2/h4,7,13H,3,5-6,8-12,14H2,1-2H3
• InChIKey: FMLRHVHGXMEUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39655346
• LogD (pH = 7.4): -0.39651522
• Log P: -0.3965147
• 摩尔折射率: 116.2651 cm^3
• 极化性: 39.582245 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.22
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5