1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-5-phenylpentane-1,5-dione

• ChemBase编号: 585226
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCCC(=O)c1ccccc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCCC(=O)c1ccccc1)cccc3
• InChI: InChI=1S/C23H25NO4/c25-15-23-14-24(13-19(23)18-9-4-5-11-21(18)28-16-23)22(27)12-6-10-20(26)17-7-2-1-3-8-17/h1-5,7-9,11,19,25H,6,10,12-16H2/t19-,23-/m1/s1
• InChIKey: JPYWYDWSFVNLLJ-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-5-phenylpentane-1,5-dione
• 别名: 5-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-5-oxo-1-phenylpentan-1-one

理论计算性质

JChem

• Acid pKa: 14.947525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8876454
• LogD (pH = 7.4): 1.8876457
• Log P: 1.8876457
• 摩尔折射率: 106.2993 cm^3
• 极化性: 41.276917 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.46
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6