(1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 337111
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1oncc1)C)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(c(c1)C)C)O2)N(Cc1ccno1)C
• InChI: InChI=1S/C22H23N3O4/c1-13-4-5-15(10-14(13)2)25-12-22-8-6-17(28-22)18(19(22)21(25)27)20(26)24(3)11-16-7-9-23-29-16/h4-10,17-19H,11-12H2,1-3H3/t17-,18?,19?,22-/m0/s1
• InChIKey: ASKVOLRVUKKWPF-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(3,4-dimethylphenyl)-N-(isoxazol-5-ylmethyl)-N-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.108199
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.489759
• LogD (pH = 7.4): 1.4897585
• Log P: 1.4897594
• 摩尔折射率: 107.3592 cm^3
• 极化性: 40.395916 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.6
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4