2-cyclopropyl-9-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 860503
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)C(CC2(C1)CCN(Cc1c(onc1C)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1N(CC2(CC1c1ccccc1)CCN(CC2)Cc1c(C)noc1C)C1CC1
• InChI: InChI=1S/C24H31N3O2/c1-17-22(18(2)29-25-17)15-26-12-10-24(11-13-26)14-21(19-6-4-3-5-7-19)23(28)27(16-24)20-8-9-20/h3-7,20-21H,8-16H2,1-2H3
• InChIKey: FDASFRDTKKACPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(3,5-dimethylisoxazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2107134
• LogD (pH = 7.4): 1.5458723
• Log P: 2.6370175
• 摩尔折射率: 114.8267 cm^3
• 极化性: 43.91323 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.39
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4