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

• ChemBase编号: 788529
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCC(=O)c1ccccc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCC(=O)c1ccccc1)cccc3
• InChI: InChI=1S/C22H23NO4/c24-14-22-13-23(12-18(22)17-8-4-5-9-20(17)27-15-22)21(26)11-10-19(25)16-6-2-1-3-7-16/h1-9,18,24H,10-15H2/t18-,22-/m1/s1
• InChIKey: ZOINYERBTNCLCQ-XMSQKQJNSA-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]-4-phenylbutane-1,4-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]-4-phenylbutane-1,4-dione
• 别名: 4-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.668919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4430768
• LogD (pH = 7.4): 1.443077
• Log P: 1.4430771
• 摩尔折射率: 101.6983 cm^3
• 极化性: 39.436596 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 2.68
• LOG S: -4.15
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5