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

• ChemBase编号: 378582
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN1C(=O)CCCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CN1CCCCC1=O
• InChI: InChI=1S/C19H22N2O5/c22-16-7-3-4-8-20(16)10-17(23)21-9-14-13-5-1-2-6-15(13)26-12-19(14,11-21)18(24)25/h1-2,5-6,14H,3-4,7-12H2,(H,24,25)/t14-,19-/m1/s1
• InChIKey: CVAUVAFJONWLDI-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9306715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4497437
• LogD (pH = 7.4): -3.0710723
• Log P: 0.12640345
• 摩尔折射率: 92.1269 cm^3
• 极化性: 35.764442 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.18
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3