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

• ChemBase编号: 418907
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CNC(=O)C)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CNC(=O)C)cccc3
• InChI: InChI=1S/C16H20N2O4/c1-11(20)17-6-15(21)18-7-13-12-4-2-3-5-14(12)22-10-16(13,8-18)9-19/h2-5,13,19H,6-10H2,1H3,(H,17,20)/t13-,16-/m1/s1
• InChIKey: QHTXYFUITRZXED-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.901491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2413081
• LogD (pH = 7.4): -1.2413092
• Log P: -1.241308
• 摩尔折射率: 79.7914 cm^3
• 极化性: 31.041386 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.26
• LOG S: -2.95
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3