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

• ChemBase编号: 680047
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCC(=O)Nc1ccccc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCC(=O)Nc1ccccc1)cccc3
• InChI: InChI=1S/C22H24N2O4/c25-14-22-13-24(12-18(22)17-8-4-5-9-19(17)28-15-22)21(27)11-10-20(26)23-16-6-2-1-3-7-16/h1-9,18,25H,10-15H2,(H,23,26)/t18-,22-/m1/s1
• InChIKey: GHFWYNNIKFYEBE-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.116699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1231397
• LogD (pH = 7.4): 1.1231397
• Log P: 1.1231399
• 摩尔折射率: 106.1585 cm^3
• 极化性: 40.58727 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.83
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5