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

• ChemBase编号: 633018
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1onc(c1)C)C)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(c(c1)C)C)O2)C
• InChI: InChI=1S/C23H25N3O4/c1-13-5-6-16(9-14(13)2)26-12-23-8-7-18(29-23)19(20(23)22(26)28)21(27)25(4)11-17-10-15(3)24-30-17/h5-10,18-20H,11-12H2,1-4H3/t18-,19?,20?,23-/m0/s1
• InChIKey: MTJMTLQQKNPFES-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-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-[(3-methyl-1,2-oxazol-5-yl)methyl]-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-methyl-N-[(3-methylisoxazol-5-yl)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): 1.6211251
• LogD (pH = 7.4): 1.6211287
• Log P: 1.6211295
• 摩尔折射率: 111.9507 cm^3
• 极化性: 42.153 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: 2.06
• LOG S: -2.86
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4