(3S,7S)-5-[2-(methylsulfanyl)acetyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 348505
• 分子式: C16H19NO4S
• 平均质量: 321.39136
• 单一同位素质量: 321.10347909
• SMILES: [C@@]12(CN(C(=O)CSC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CSCC(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C16H19NO4S/c1-22-9-14(18)17-7-12-8-21-13-5-3-2-4-11(13)6-16(12,10-17)15(19)20/h2-5,12H,6-10H2,1H3,(H,19,20)/t12-,16+/m0/s1
• InChIKey: YQVVVJUGOAUHFE-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(methylsulfanyl)acetyl]-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-(methylsulfanyl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(methylthio)acetyl]-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: 4.0985217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13492237
• LogD (pH = 7.4): -1.8196363
• Log P: 1.2802316
• 摩尔折射率: 84.0668 cm^3
• 极化性: 32.782166 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.51
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3