9-(6-cyclopropylpyrimidin-4-yl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 760573
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(cc(C2CC2)ncn1)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H25N3O2/c1-21-15-3-2-10-22-17(15)6-8-20(9-7-17)16-11-14(13-4-5-13)18-12-19-16/h11-13,15H,2-10H2,1H3
• InChIKey: QCGODOVVCNYRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-cyclopropylpyrimidin-4-yl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(6-cyclopropylpyrimidin-4-yl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-(6-cyclopropylpyrimidin-4-yl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6467327
• LogD (pH = 7.4): 1.9609525
• Log P: 1.9669471
• 摩尔折射率: 86.0749 cm^3
• 极化性: 32.74169 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.96
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3