2-[4-(dimethylamino)phenyl]-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethan-1-one

• ChemBase编号: 387803
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [C@@]12([C@H](CN(C(=O)Cc3ccc(N(C)C)cc3)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cc1ccc(cc1)N(C)C)cccc3
• InChI: InChI=1S/C22H26N2O3/c1-23(2)17-9-7-16(8-10-17)11-21(26)24-12-19-18-5-3-4-6-20(18)27-15-22(19,13-24)14-25/h3-10,19,25H,11-15H2,1-2H3/t19-,22-/m1/s1
• InChIKey: GHWHCJNZDPWEEQ-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]ethanone
• 别名: [(3aS*,9bS*)-2-{[4-(dimethylamino)phenyl]acetyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7120486
• LogD (pH = 7.4): 1.8050346
• Log P: 1.8063589
• 摩尔折射率: 106.1384 cm^3
• 极化性: 40.518814 Å^3
• 极化表面积: 53.01 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4