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

• ChemBase编号: 756196
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1cscc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1cscc1)C(=O)O
• InChI: InChI=1S/C18H19NO4S/c1-22-13-2-3-14-15-8-19(7-12-4-5-24-9-12)10-18(15,17(20)21)11-23-16(14)6-13/h2-6,9,15H,7-8,10-11H2,1H3,(H,20,21)/t15-,18-/m1/s1
• InChIKey: WQRTXGXCRZIGJG-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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-thienylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4782271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27632424
• LogD (pH = 7.4): -0.276612
• Log P: -0.27409604
• 摩尔折射率: 90.8408 cm^3
• 极化性: 35.2666 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.21
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4