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

• ChemBase编号: 666824
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)CCCC(=O)c1ccccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCCC(=O)c1ccccc1)ccc(c3)OC
• InChI: InChI=1S/C23H27NO4/c1-27-18-9-10-19-20-13-24(14-23(20,15-25)16-28-22(19)12-18)11-5-8-21(26)17-6-3-2-4-7-17/h2-4,6-7,9-10,12,20,25H,5,8,11,13-16H2,1H3/t20-,23-/m1/s1
• InChIKey: XNWTWJDAIJNCFI-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-1-phenylbutan-1-one
• IUPAC传统名: 4-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-1-phenylbutan-1-one
• 别名: 4-[(3aS*,9bS*)-3a-(hydroxymethyl)-7-methoxy-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.959807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24163955
• LogD (pH = 7.4): 1.523823
• Log P: 2.2373059
• 摩尔折射率: 108.536 cm^3
• 极化性: 42.192604 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.27
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7