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

• ChemBase编号: 734899
• 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)CCCN1C(=O)CCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCCN1CCCC1=O
• InChI: InChI=1S/C20H24N2O5/c23-17-7-3-9-21(17)10-4-8-18(24)22-11-15-14-5-1-2-6-16(14)27-13-20(15,12-22)19(25)26/h1-2,5-6,15H,3-4,7-13H2,(H,25,26)/t15-,20-/m1/s1
• InChIKey: GVXUTPSDUJEMEJ-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9709468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3298928
• LogD (pH = 7.4): -2.9679916
• Log P: 0.20750873
• 摩尔折射率: 96.9803 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.13
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5