(2R,6R)-4-[3-(methylsulfanyl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 755375
• 分子式: C16H19NO4S
• 平均质量: 321.39136
• 单一同位素质量: 321.10347909
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCSC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CSCCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C16H19NO4S/c1-22-7-6-14(18)17-8-12-11-4-2-3-5-13(11)21-10-16(12,9-17)15(19)20/h2-5,12H,6-10H2,1H3,(H,19,20)/t12-,16-/m1/s1
• InChIKey: DJOCNCNRYSNRJF-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(methylsulfanyl)propanoyl]-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)-4-[3-(methylsulfanyl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[3-(methylthio)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.066927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.050762568
• LogD (pH = 7.4): -1.7248534
• Log P: 1.3945823
• 摩尔折射率: 84.0116 cm^3
• 极化性: 32.77878 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.57
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4