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

• ChemBase编号: 519466
• 分子式: C20H22N2O6
• 平均质量: 386.39848
• 单一同位素质量: 386.14778643
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)CC(=O)NCc1occc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)CC(=O)NCc1ccco1)C(=O)O
• InChI: InChI=1S/C20H22N2O6/c1-26-13-4-5-15-16-9-22(10-18(23)21-8-14-3-2-6-27-14)11-20(16,19(24)25)12-28-17(15)7-13/h2-7,16H,8-12H2,1H3,(H,21,23)(H,24,25)/t16-,20-/m1/s1
• InChIKey: KPWFRXRRFOMGII-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[(furan-2-ylmethyl)carbamoyl]methyl}-11-methoxy-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-{[(furan-2-ylmethyl)carbamoyl]methyl}-11-methoxy-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-[(2-furylmethyl)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: 3.303709
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.037358
• LogD (pH = 7.4): -2.270122
• Log P: -2.0393095
• 摩尔折射率: 98.9294 cm^3
• 极化性: 38.423054 Å^3
• 极化表面积: 101.24 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: 7
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.67
• 极化表面积: 101.24 Å^2
• 可自由旋转的化学键: 6