(1R,5S,6R,7S)-N,3-dimethyl-4-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 840640
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: [C@H]12[C@@H](C(=O)N(Cc3nc(sc3)C(C)C)C)[C@H]3O[C@]1(CN(C2=O)C)C=C3
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H23N3O3S/c1-10(2)15-19-11(8-25-15)7-20(3)16(22)13-12-5-6-18(24-12)9-21(4)17(23)14(13)18/h5-6,8,10,12-14H,7,9H2,1-4H3/t12-,13-,14+,18-/m0/s1
• InChIKey: WFRMBHUDQSOSPZ-FLTUCWPJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-N,3-dimethyl-4-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.39872
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62666863
• LogD (pH = 7.4): 0.6272557
• Log P: 0.6272632
• 摩尔折射率: 94.508 cm^3
• 极化性: 36.39244 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: 1.04
• LOG S: -2.72
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4