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

• ChemBase编号: 758147
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1ccc(cc1)OC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H21NO5/c1-26-15-8-6-14(7-9-15)10-19(23)22-11-17-16-4-2-3-5-18(16)27-13-21(17,12-22)20(24)25/h2-9,17H,10-13H2,1H3,(H,24,25)/t17-,21-/m1/s1
• InChIKey: MDDQJNHYUCLSKB-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9248312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43133584
• LogD (pH = 7.4): -1.1874787
• Log P: 2.0131075
• 摩尔折射率: 98.1155 cm^3
• 极化性: 38.129124 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 3.14
• LOG S: -4.56
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4