(2R,6R)-11-methoxy-4-[2-(propylsulfanyl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 581376
• 分子式: C18H23NO5S
• 平均质量: 365.44392
• 单一同位素质量: 365.12969384
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)CSCCC)C(=O)O
• Canonical SMILES: CCCSCC(=O)N1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C18H23NO5S/c1-3-6-25-9-16(20)19-8-14-13-5-4-12(23-2)7-15(13)24-11-18(14,10-19)17(21)22/h4-5,7,14H,3,6,8-11H2,1-2H3,(H,21,22)/t14-,18-/m1/s1
• InChIKey: GHYSEDFNLYOXGV-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[2-(propylsulfanyl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-11-methoxy-4-[2-(propylsulfanyl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-[(propylthio)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8280199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.107243024
• LogD (pH = 7.4): -1.6813955
• Log P: 1.5678947
• 摩尔折射率: 95.1956 cm^3
• 极化性: 37.156868 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.43
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6