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

• ChemBase编号: 463043
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCNC(=O)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CC(=O)NCCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H20N2O5/c1-11(20)18-7-6-15(21)19-8-13-12-4-2-3-5-14(12)24-10-17(13,9-19)16(22)23/h2-5,13H,6-10H2,1H3,(H,18,20)(H,22,23)/t13-,17-/m1/s1
• InChIKey: OPTOSNFGKRDLGS-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8546839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1812363
• LogD (pH = 7.4): -3.768247
• Log P: -0.5318315
• 摩尔折射率: 84.4333 cm^3
• 极化性: 32.81928 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.09
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4