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

• ChemBase编号: 863151
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCCNC(=O)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-12(21)19-8-4-7-16(22)20-9-14-13-5-2-3-6-15(13)25-11-18(14,10-20)17(23)24/h2-3,5-6,14H,4,7-11H2,1H3,(H,19,21)(H,23,24)/t14-,18-/m1/s1
• InChIKey: DUPUTYSEHSNIAC-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0575113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6975259
• LogD (pH = 7.4): -3.368333
• Log P: -0.2431703
• 摩尔折射率: 89.1883 cm^3
• 极化性: 34.64819 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.77
• LOG S: -2.38
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5