[(2S,6S)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 701017
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1nnnn1c1ccccc1)cccc3
• InChI: InChI=1S/C19H19N5O2/c25-12-19-11-23(10-16(19)15-8-4-5-9-17(15)26-13-19)18-20-21-22-24(18)14-6-2-1-3-7-14/h1-9,16,25H,10-13H2/t16-,19-/m1/s1
• InChIKey: GCFZWSAACKOSIG-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(1-phenyl-1H-tetrazol-5-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2498753
• LogD (pH = 7.4): 2.2498755
• Log P: 2.2498755
• 摩尔折射率: 99.6234 cm^3
• 极化性: 37.19692 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.64
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3