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

• ChemBase编号: 496981
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCN(C(=O)C)CC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H24N2O5/c1-13(23)21-8-6-14(7-9-21)18(24)22-10-16-15-4-2-3-5-17(15)27-12-20(16,11-22)19(25)26/h2-5,14,16H,6-12H2,1H3,(H,25,26)/t16-,20-/m1/s1
• InChIKey: TYQFVIJMEAOVEI-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0749106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3877671
• LogD (pH = 7.4): -3.064593
• Log P: 0.049959153
• 摩尔折射率: 96.9279 cm^3
• 极化性: 37.594784 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 2