(2R,6R)-4-[(furan-2-ylmethyl)carbamoyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 576952
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)NCc1occc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)NCc1ccco1)C(=O)O
• InChI: InChI=1S/C19H20N2O6/c1-25-15-6-2-5-13-14-9-21(18(24)20-8-12-4-3-7-26-12)10-19(14,17(22)23)11-27-16(13)15/h2-7,14H,8-11H2,1H3,(H,20,24)(H,22,23)/t14-,19-/m1/s1
• InChIKey: FPASAJBGFOHPSO-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(furan-2-ylmethyl)carbamoyl]-10-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]-10-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-furylmethyl)amino]carbonyl}-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0915637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56817955
• LogD (pH = 7.4): -2.2506058
• Log P: 0.853618
• 摩尔折射率: 93.9705 cm^3
• 极化性: 36.22482 Å^3
• 极化表面积: 101.24 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: 6
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.64
• 极化表面积: 101.24 Å^2
• 可自由旋转的化学键: 4