(2R,6R)-4-(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: 792938
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1[nH]ccc1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)c1[nH]ccc1
• InChI: InChI=1S/C17H16N2O4/c20-15(13-5-3-7-18-13)19-8-12-11-4-1-2-6-14(11)23-10-17(12,9-19)16(21)22/h1-7,12,18H,8-10H2,(H,21,22)/t12-,17-/m1/s1
• InChIKey: FITKGACYIYEETK-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(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-(1H-pyrrole-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-(1H-pyrrol-2-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9116116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40400887
• LogD (pH = 7.4): -2.0170562
• Log P: 1.1904987
• 摩尔折射率: 82.2372 cm^3
• 极化性: 31.294065 Å^3
• 极化表面积: 82.63 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: 2
• Log P: 0.38
• LOG S: -1.8
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2