N-[(1S,2R)-2-aminocyclobutyl]-6-oxo-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide

• ChemBase编号: 408243
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N[C@@H]1[C@@H](CC1)N)cc3
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C16H17N3O2S/c17-11-2-3-12(11)19-15(20)8-1-4-13-10(7-8)9-5-6-18-16(21)14(9)22-13/h1,4,7,11-12H,2-3,5-6,17H2,(H,18,21)(H,19,20)/t11-,12+/m1/s1
• InChIKey: QSCMYLXTIJWIAG-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-6-oxo-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-6-oxo-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-1-oxo-1,2,3,4-tetrahydro[1]benzothieno[2,3-c]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.026407
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.0564208
• LogD (pH = 7.4): -0.91884434
• Log P: 0.89857906
• 摩尔折射率: 85.2732 cm^3
• 极化性: 33.30021 Å^3
• 极化表面积: 84.22 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: 3
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.29
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2