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

• ChemBase编号: 624734
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CC(=O)NCc1sccc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)NCc1cccs1
• InChI: InChI=1S/C19H20N2O4S/c22-17(20-8-13-4-3-7-26-13)10-21-9-15-14-5-1-2-6-16(14)25-12-19(15,11-21)18(23)24/h1-7,15H,8-12H2,(H,20,22)(H,23,24)/t15-,19-/m1/s1
• InChIKey: LTOBFKXDZKHGTM-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[(thiophen-2-ylmethyl)carbamoyl]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)-4-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5698967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0096651
• LogD (pH = 7.4): -1.1899505
• Log P: -1.0135087
• 摩尔折射率: 96.9652 cm^3
• 极化性: 37.65826 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.66
• LOG S: -4.19
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5