(1R,7S)-3-(2-ethylbutyl)-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: 394814
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: C12C(C(=O)N(Cc3nccs3)C)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nccs1)C)CC
• InChI: InChI=1S/C20H27N3O3S/c1-4-13(5-2)10-23-12-20-7-6-14(26-20)16(17(20)19(23)25)18(24)22(3)11-15-21-8-9-27-15/h6-9,13-14,16-17H,4-5,10-12H2,1-3H3/t14-,16?,17?,20-/m0/s1
• InChIKey: YUMNMNZKTNKOBI-HPPGRZHZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethylbutyl)-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-(2-ethylbutyl)-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-(2-ethylbutyl)-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: 16.374905
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3856176
• LogD (pH = 7.4): 1.385809
• Log P: 1.3858113
• 摩尔折射率: 103.6613 cm^3
• 极化性: 40.137817 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.82
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7