8-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 666863
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC2(OCCC2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCC3(CC2)CCCO3)c2c(n1)CCC2
• InChI: InChI=1S/C21H25N3O/c1-2-6-16(7-3-1)19-22-18-9-4-8-17(18)20(23-19)24-13-11-21(12-14-24)10-5-15-25-21/h1-3,6-7H,4-5,8-15H2
• InChIKey: IBJFWGWRSYDKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8065681
• LogD (pH = 7.4): 4.1922994
• Log P: 4.2003717
• 摩尔折射率: 111.239 cm^3
• 极化性: 38.56444 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.72
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2