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

• ChemBase编号: 482031
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1cnccc1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C19H18N2O4/c22-17(8-13-4-3-7-20-9-13)21-10-15-14-5-1-2-6-16(14)25-12-19(15,11-21)18(23)24/h1-7,9,15H,8,10-12H2,(H,23,24)/t15-,19-/m1/s1
• InChIKey: TWGGRHANVYBWAT-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7158864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63145596
• LogD (pH = 7.4): -2.2043865
• Log P: -0.006261735
• 摩尔折射率: 89.4954 cm^3
• 极化性: 34.717777 Å^3
• 极化表面积: 79.73 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: 1.73
• LOG S: -1.84
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3