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

• ChemBase编号: 450489
• 分子式: C18H17NO4S
• 平均质量: 343.39688
• 单一同位素质量: 343.08782903
• SMILES: [C@@]12(CN(C(=O)c3cscc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)c1ccsc1
• InChI: InChI=1S/C18H17NO4S/c20-16(13-5-6-24-10-13)19-8-14-9-23-15-4-2-1-3-12(15)7-18(14,11-19)17(21)22/h1-6,10,14H,7-9,11H2,(H,21,22)/t14-,18+/m0/s1
• InChIKey: XATXPMYFVWBWMK-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(thiophene-3-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-(thiophene-3-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-(3-thienylcarbonyl)-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: 4.275384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0536526
• LogD (pH = 7.4): -0.6795055
• Log P: 2.3012733
• 摩尔折射率: 89.3629 cm^3
• 极化性: 34.10062 Å^3
• 极化表面积: 66.84 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: 2.48
• LOG S: -3.82
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2