1,9-dimethyl-4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 754531
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(cc(o1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-4-6-18(7-5-17)20-14-19(28-23-20)15-26-13-12-25(3)22(16-26)9-8-21(27)24(2)11-10-22/h4-7,14H,8-13,15-16H2,1-3H3
• InChIKey: UDZGMWVIMMHHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7955439
• LogD (pH = 7.4): 0.95059544
• Log P: 2.108843
• 摩尔折射率: 111.3865 cm^3
• 极化性: 43.934467 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.01
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3