2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-N,N-dimethylacetamide

• ChemBase编号: 536304
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CC(=O)N(C)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CC(=O)N(C)C)cccc3
• InChI: InChI=1S/C16H22N2O3/c1-17(2)15(20)8-18-7-13-12-5-3-4-6-14(12)21-11-16(13,9-18)10-19/h3-6,13,19H,7-11H2,1-2H3/t13-,16-/m1/s1
• InChIKey: MOCRKJACUKORCM-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-N,N-dimethylacetamide
• 别名: 2-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.978026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0601237
• LogD (pH = 7.4): -0.5063541
• Log P: -0.24452628
• 摩尔折射率: 80.4169 cm^3
• 极化性: 31.244658 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.8
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3