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

• ChemBase编号: 544283
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: [C@@]12(CN(C(=O)CCSCC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCSCCC(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C18H23NO4S/c1-2-24-8-7-16(20)19-10-14-11-23-15-6-4-3-5-13(15)9-18(14,12-19)17(21)22/h3-6,14H,2,7-12H2,1H3,(H,21,22)/t14-,18+/m0/s1
• InChIKey: GEKWFPGKVBZKBE-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(ethylsulfanyl)propanoyl]-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-[3-(ethylsulfanyl)propanoyl]-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-(ethylthio)propanoyl]-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: 4.070715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53610617
• LogD (pH = 7.4): -1.1392894
• Log P: 1.9778302
• 摩尔折射率: 93.4656 cm^3
• 极化性: 36.449444 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.35
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5