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

• ChemBase编号: 472136
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)CC(=O)NC(CC)(C)C)C(=O)O
• Canonical SMILES: CCC(NC(=O)CN1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O)(C)C
• InChI: InChI=1S/C20H28N2O5/c1-5-19(2,3)21-17(23)10-22-9-15-14-7-6-13(26-4)8-16(14)27-12-20(15,11-22)18(24)25/h6-8,15H,5,9-12H2,1-4H3,(H,21,23)(H,24,25)/t15-,20-/m1/s1
• InChIKey: LAHNVGWSNIMDLH-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-{[(2-methylbutan-2-yl)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)-11-methoxy-4-{[(2-methylbutan-2-yl)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-[(1,1-dimethylpropyl)amino]-2-oxoethyl}-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0684564
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2959588
• LogD (pH = 7.4): -1.3956566
• Log P: -1.2977965
• 摩尔折射率: 100.2555 cm^3
• 极化性: 39.28428 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.51
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6