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

• ChemBase编号: 383895
• 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)CN1C(=O)CCCCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CN1CCCCCC1=O
• InChI: InChI=1S/C20H24N2O5/c23-17-8-2-1-5-9-21(17)11-18(24)22-10-15-14-6-3-4-7-16(14)27-13-20(15,12-22)19(25)26/h3-4,6-7,15H,1-2,5,8-13H2,(H,25,26)/t15-,20-/m1/s1
• InChIKey: UJIONMANTLEEIN-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(2-oxoazepan-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-oxoazepan-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-oxoazepan-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: 3.9012985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0334733
• LogD (pH = 7.4): -2.6419487
• Log P: 0.5709721
• 摩尔折射率: 96.7279 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.76
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3