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

• ChemBase编号: 421687
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nccs1)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(Cc1nccs1)C
• InChI: InChI=1S/C22H23N3O3S/c1-13-4-5-15(10-14(13)2)25-12-22-7-6-16(28-22)18(19(22)21(25)27)20(26)24(3)11-17-23-8-9-29-17/h4-10,16,18-19H,11-12H2,1-3H3/t16-,18?,19?,22-/m0/s1
• InChIKey: CWUINVXKTWFQLB-PJJFEIACSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-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-4-oxo-N-(1,3-thiazol-2-ylmethyl)-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-1-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.108194
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9369783
• LogD (pH = 7.4): 1.9371688
• Log P: 1.937172
• 摩尔折射率: 110.5751 cm^3
• 极化性: 42.18462 Å^3
• 极化表面积: 62.74 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: 2.99
• LOG S: -3.08
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4