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

• ChemBase编号: 632137
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CC(CN(C)C)(C)C)C(=O)O
• Canonical SMILES: CN(CC(CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)(C)C)C
• InChI: InChI=1S/C19H28N2O3/c1-18(2,10-20(3)4)11-21-9-15-14-7-5-6-8-16(14)24-13-19(15,12-21)17(22)23/h5-8,15H,9-13H2,1-4H3,(H,22,23)/t15-,19-/m1/s1
• InChIKey: RUZZDDAOIDVTTK-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.438814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.795648
• LogD (pH = 7.4): -1.0762547
• Log P: -0.61105764
• 摩尔折射率: 94.303 cm^3
• 极化性: 37.047573 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: 2.92
• LOG S: -6.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5