(3S,7S)-5-(2-methyl-1,3-thiazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 485883
• 分子式: C18H18N2O4S
• 平均质量: 358.41152
• 单一同位素质量: 358.09872807
• SMILES: [C@@]12(CN(C(=O)c3nc(sc3)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cc1scc(n1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C18H18N2O4S/c1-11-19-14(9-25-11)16(21)20-7-13-8-24-15-5-3-2-4-12(15)6-18(13,10-20)17(22)23/h2-5,9,13H,6-8,10H2,1H3,(H,22,23)/t13-,18+/m0/s1
• InChIKey: JTXHGTJVHPNIAJ-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-methyl-1,3-thiazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(2-methyl-1,3-thiazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.125508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29893965
• LogD (pH = 7.4): -1.3943069
• Log P: 1.6885391
• 摩尔折射率: 91.5342 cm^3
• 极化性: 35.01914 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.88
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2