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

• ChemBase编号: 583409
• 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(C(=O)c3c(OC)cccc3C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C21H21NO5/c1-13-6-5-9-17(26-2)18(13)19(23)22-10-15-14-7-3-4-8-16(14)27-12-21(15,11-22)20(24)25/h3-9,15H,10-12H2,1-2H3,(H,24,25)/t15-,21-/m1/s1
• InChIKey: BKYFGTRUAHOFQV-QVKFZJNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.852671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89501536
• LogD (pH = 7.4): -0.6910386
• Log P: 2.5463636
• 摩尔折射率: 99.1053 cm^3
• 极化性: 37.846508 Å^3
• 极化表面积: 76.07 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: 2.95
• LOG S: -4.4
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3