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

• ChemBase编号: 584921
• 分子式: C21H23NO4S
• 平均质量: 385.47662
• 单一同位素质量: 385.13477922
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1cc(SC)ccc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1cccc(c1)SC)C(=O)O
• InChI: InChI=1S/C21H23NO4S/c1-25-15-6-7-17-18-11-22(10-14-4-3-5-16(8-14)27-2)12-21(18,20(23)24)13-26-19(17)9-15/h3-9,18H,10-13H2,1-2H3,(H,23,24)/t18-,21-/m1/s1
• InChIKey: GNHCQWIPDOPKOS-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-{[3-(methylsulfanyl)phenyl]methyl}-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-{[3-(methylsulfanyl)phenyl]methyl}-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-[3-(methylthio)benzyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9246566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57309604
• LogD (pH = 7.4): 0.5695229
• Log P: 0.57362497
• 摩尔折射率: 106.4939 cm^3
• 极化性: 41.466766 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -7.19
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5