7-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-7-azaspiro[3.5]nonane

• ChemBase编号: 429954
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC2(OCC2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCC3(CC2)CCO3)c2c(n1)CCC2
• InChI: InChI=1S/C20H23N3O/c1-2-5-15(6-3-1)18-21-17-8-4-7-16(17)19(22-18)23-12-9-20(10-13-23)11-14-24-20/h1-3,5-6H,4,7-14H2
• InChIKey: XVAJIGDGRAGJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-7-azaspiro[3.5]nonane
• IUPAC传统名: 7-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-7-azaspiro[3.5]nonane
• 别名: 4-(1-oxa-7-azaspiro[3.5]non-7-yl)-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3306463
• LogD (pH = 7.4): 3.7167509
• Log P: 3.7248282
• 摩尔折射率: 106.5944 cm^3
• 极化性: 36.72 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: 3.03
• LOG S: -4.13
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2