(2R,6R)-4-(1-methyl-1H-pyrrole-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 592131
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: [C@@]12([C@H](CN(C(=O)c3n(ccc3)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Cn1cccc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H18N2O4/c1-19-8-4-6-14(19)16(21)20-9-13-12-5-2-3-7-15(12)24-11-18(13,10-20)17(22)23/h2-8,13H,9-11H2,1H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: YEOPKVGKUHWTFY-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(1-methyl-1H-pyrrole-2-carbonyl)-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-(1-methylpyrrole-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9648488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12908563
• LogD (pH = 7.4): -1.7647102
• Log P: 1.4141747
• 摩尔折射率: 87.1339 cm^3
• 极化性: 33.04814 Å^3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2