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

• ChemBase编号: 658975
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cc(CN(C)C)ccc1)C(=O)O
• Canonical SMILES: CN(Cc1cccc(c1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C22H26N2O3/c1-23(2)11-16-6-5-7-17(10-16)12-24-13-19-18-8-3-4-9-20(18)27-15-22(19,14-24)21(25)26/h3-10,19H,11-15H2,1-2H3,(H,25,26)/t19-,22-/m1/s1
• InChIKey: RLXSKHRVEWWOAA-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-({3-[(dimethylamino)methyl]phenyl}methyl)-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]phenyl}methyl)-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]benzyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1280386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.009538
• LogD (pH = 7.4): -1.3147912
• Log P: -0.17745428
• 摩尔折射率: 105.8145 cm^3
• 极化性: 41.1123 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.11
• LOG S: -6.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5