8-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 655495
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12n(nc(c1)C(=O)N1CCC3(OC(=O)N(C3)CC)CC1)c(cc(n2)C)C
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C18H23N5O3/c1-4-21-11-18(26-17(21)25)5-7-22(8-6-18)16(24)14-10-15-19-12(2)9-13(3)23(15)20-14/h9-10H,4-8,11H2,1-3H3
• InChIKey: ZGOWIRXMQOGKLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64978594
• LogD (pH = 7.4): 0.6497901
• Log P: 0.64979017
• 摩尔折射率: 106.0297 cm^3
• 极化性: 35.849785 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2