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]piperidin-1-yl}ethan-1-one

• ChemBase编号: 477222
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C1CCN(C(=O)C)CC1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C1CCN(CC1)C(=O)C)ccc(c3)OC
• InChI: InChI=1S/C20H28N2O4/c1-14(24)21-7-5-15(6-8-21)22-10-18-17-4-3-16(25-2)9-19(17)26-13-20(18,11-22)12-23/h3-4,9,15,18,23H,5-8,10-13H2,1-2H3/t18-,20-/m1/s1
• InChIKey: QWGSXLHOOSPRLN-UYAOXDASSA-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]piperidin-1-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]piperidin-1-yl}ethanone
• 别名: [(3aS*,9bS*)-2-(1-acetylpiperidin-4-yl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6859725
• LogD (pH = 7.4): -2.5254729
• Log P: -0.2668899
• 摩尔折射率: 98.9022 cm^3
• 极化性: 38.565212 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.79
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3