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

• ChemBase编号: 465066
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN1C(=O)CCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CN1CCCC1=O
• InChI: InChI=1S/C18H20N2O5/c21-15-6-3-7-19(15)9-16(22)20-8-13-12-4-1-2-5-14(12)25-11-18(13,10-20)17(23)24/h1-2,4-5,13H,3,6-11H2,(H,23,24)/t13-,18-/m1/s1
• InChIKey: FRUJOJFSHBLDDP-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(2-oxopyrrolidin-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-oxopyrrolidin-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-oxopyrrolidin-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: 3.9624934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8636887
• LogD (pH = 7.4): -3.4983516
• Log P: -0.3181652
• 摩尔折射率: 87.5259 cm^3
• 极化性: 33.935566 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: 1.04
• LOG S: -2.6
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3