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

• ChemBase编号: 770270
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CC(=O)NCc1ccccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CC(=O)NCc1ccccc1)cccc3
• InChI: InChI=1S/C21H24N2O3/c24-14-21-13-23(12-20(25)22-10-16-6-2-1-3-7-16)11-18(21)17-8-4-5-9-19(17)26-15-21/h1-9,18,24H,10-15H2,(H,22,25)/t18-,21-/m1/s1
• InChIKey: VYINESFULMPPJR-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.802893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34045947
• LogD (pH = 7.4): 1.0828735
• Log P: 1.2562708
• 摩尔折射率: 100.1328 cm^3
• 极化性: 38.987865 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.3
• LOG S: -3.73
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5