(2R,6R)-4-[3-(piperidin-1-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 480688
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCN1CCCCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCN1CCCCC1
• InChI: InChI=1S/C20H26N2O4/c23-18(8-11-21-9-4-1-5-10-21)22-12-16-15-6-2-3-7-17(15)26-14-20(16,13-22)19(24)25/h2-3,6-7,16H,1,4-5,8-14H2,(H,24,25)/t16-,20-/m1/s1
• InChIKey: JYXGVOOZKNTWFH-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6988838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4206928
• LogD (pH = 7.4): -1.41941
• Log P: -1.416907
• 摩尔折射率: 97.2008 cm^3
• 极化性: 37.863674 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.32
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4