3-methyl-8-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 427268
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24-14-21(27-20(24)26)10-12-25(13-11-21)19-16-8-5-9-17(16)22-18(23-19)15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3
• InChIKey: VOZGQQADPOITKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-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): 3.2970438
• LogD (pH = 7.4): 3.6839998
• Log P: 3.6920877
• 摩尔折射率: 114.5994 cm^3
• 极化性: 39.761875 Å^3
• 极化表面积: 58.56 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: 3.1
• LOG S: -4.5
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2