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

• ChemBase编号: 526935
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCC(=O)N)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCC(=O)N)cccc3
• InChI: InChI=1S/C16H20N2O4/c17-14(20)5-6-15(21)18-7-12-11-3-1-2-4-13(11)22-10-16(12,8-18)9-19/h1-4,12,19H,5-10H2,(H2,17,20)/t12-,16-/m1/s1
• InChIKey: PWBQZZTVXSEGKX-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.927082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1181048
• LogD (pH = 7.4): -1.1181047
• Log P: -1.1181046
• 摩尔折射率: 79.7034 cm^3
• 极化性: 31.041386 Å^3
• 极化表面积: 92.86 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: -0.15
• LOG S: -2.6
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4