(1R,9S)-11-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 780084
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H21N3O3/c1-3-15-19-11(2)17(24-15)18(23)20-8-12-7-13(10-20)14-5-4-6-16(22)21(14)9-12/h4-6,12-13H,3,7-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: PEACHQFRAGLDGC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9S)-11-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1R,9S)-11-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0011256424
• LogD (pH = 7.4): 0.0011263522
• Log P: 0.0011263613
• 摩尔折射率: 91.4107 cm^3
• 极化性: 33.36348 Å^3
• 极化表面积: 66.65 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: -0.78
• LOG S: -2.23
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 2