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

• ChemBase编号: 344828
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: [C@@]12([C@H](CN(C(=O)Cn3nnnc3)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cn1cnnn1)cccc3
• InChI: InChI=1S/C15H17N5O3/c21-8-15-7-19(14(22)6-20-10-16-17-18-20)5-12(15)11-3-1-2-4-13(11)23-9-15/h1-4,10,12,21H,5-9H2/t12-,15-/m1/s1
• InChIKey: SWCFSPQCWKBSTK-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0819842
• LogD (pH = 7.4): -1.081984
• Log P: -1.081984
• 摩尔折射率: 93.9634 cm^3
• 极化性: 30.853487 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.09
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3