3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]propanamide

• ChemBase编号: 499501
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CCC(=O)N)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCC(=O)N)cccc3
• InChI: InChI=1S/C15H20N2O3/c16-14(19)5-6-17-7-12-11-3-1-2-4-13(11)20-10-15(12,8-17)9-18/h1-4,12,18H,5-10H2,(H2,16,19)/t12-,15-/m1/s1
• InChIKey: ALRXIQSVMHHKGB-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.948793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5271163
• LogD (pH = 7.4): -1.8437217
• Log P: -0.45486566
• 摩尔折射率: 75.3229 cm^3
• 极化性: 29.40678 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.29
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4