(2R,6R)-4-{3-[(dimethylamino)methyl]benzoyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 688194
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc(CN(C)C)ccc1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C22H24N2O4/c1-23(2)11-15-6-5-7-16(10-15)20(25)24-12-18-17-8-3-4-9-19(17)28-14-22(18,13-24)21(26)27/h3-10,18H,11-14H2,1-2H3,(H,26,27)/t18-,22-/m1/s1
• InChIKey: CDRSTOLLNXICNV-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.542958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5991617
• LogD (pH = 7.4): -0.63947684
• Log P: -0.597764
• 摩尔折射率: 106.1436 cm^3
• 极化性: 40.584385 Å^3
• 极化表面积: 70.08 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: 1.98
• LOG S: -3.67
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4