N-methyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-sulfonyl]thiophene-2-carboxamide

• ChemBase编号: 674364
• 分子式: C14H18N2O4S2
• 平均质量: 342.43372
• 单一同位素质量: 342.07079907
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)c1cc(sc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C14H18N2O4S2/c1-15-14(17)13-4-8(7-21-13)22(18,19)16-5-9-10(6-16)12-3-2-11(9)20-12/h4,7,9-12H,2-3,5-6H2,1H3,(H,15,17)/t9-,10+,11+,12-
• InChIKey: ZZKNHKHSINAUPO-IWDIQUIJSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-sulfonyl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-sulfonyl]thiophene-2-carboxamide
• 别名: N-methyl-4-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylsulfonyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.719424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04636094
• LogD (pH = 7.4): 0.046359126
• Log P: 0.04636097
• 摩尔折射率: 82.3896 cm^3
• 极化性: 32.368122 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2