9-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 782367
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CC3(OCC2)CCCC3)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCOC2(C1)CCCC2)C
• InChI: InChI=1S/C17H23N5O/c1-13-14(11-21(2)20-13)15-5-8-18-16(19-15)22-9-10-23-17(12-22)6-3-4-7-17/h5,8,11H,3-4,6-7,9-10,12H2,1-2H3
• InChIKey: JIHDWHAWFLRDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4872644
• LogD (pH = 7.4): 2.4888215
• Log P: 2.4888413
• 摩尔折射率: 100.7333 cm^3
• 极化性: 34.93113 Å^3
• 极化表面积: 56.07 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: 2.06
• LOG S: -3.25
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2