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

• ChemBase编号: 455649
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1c(nns1)C)C)C=C3)C(C)(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)N(Cc1snnc1C)C
• InChI: InChI=1S/C18H24N4O3S/c1-10-12(26-20-19-10)8-21(5)15(23)13-11-6-7-18(25-11)9-22(17(2,3)4)16(24)14(13)18/h6-7,11,13-14H,8-9H2,1-5H3/t11-,13?,14?,18-/m0/s1
• InChIKey: GZDUBSQGJAHUPG-GWZBQHQKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-tert-butyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-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-tert-butyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-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-tert-butyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-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: 16.34135
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42691755
• LogD (pH = 7.4): 0.42691848
• Log P: 0.4269185
• 摩尔折射率: 98.6589 cm^3
• 极化性: 37.41331 Å^3
• 极化表面积: 75.63 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: 1.54
• LOG S: -2.94
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4