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

• ChemBase编号: 845591
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1cc(sc1)C(=O)C)CO
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1csc(c1)C(=O)C)CO
• InChI: InChI=1S/C20H23NO4S/c1-13(23)19-5-14(9-26-19)7-21-8-17-16-4-3-15(24-2)6-18(16)25-12-20(17,10-21)11-22/h3-6,9,17,22H,7-8,10-12H2,1-2H3/t17-,20-/m1/s1
• InChIKey: SEXWUYALYONJBO-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(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]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(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]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(3aS*,9bS*)-3a-(hydroxymethyl)-7-methoxy-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.643678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17630842
• LogD (pH = 7.4): 1.395721
• Log P: 1.6744117
• 摩尔折射率: 101.0852 cm^3
• 极化性: 39.03613 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5