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

• ChemBase编号: 363948
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CC(=O)NCc1sccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CC(=O)NCc1cccs1)cccc3
• InChI: InChI=1S/C19H22N2O3S/c22-12-19-11-21(10-18(23)20-8-14-4-3-7-25-14)9-16(19)15-5-1-2-6-17(15)24-13-19/h1-7,16,22H,8-13H2,(H,20,23)/t16-,19-/m1/s1
• InChIKey: KUSUWKOIIACTKI-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12995869
• LogD (pH = 7.4): 1.0759064
• Log P: 1.1691521
• 摩尔折射率: 97.0227 cm^3
• 极化性: 37.655746 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: 1.98
• LOG S: -3.5
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5