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

• ChemBase编号: 349005
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)CCCn1nnnc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCCn1cnnn1)ccc(c3)OC
• InChI: InChI=1S/C17H23N5O3/c1-24-13-3-4-14-15-8-21(5-2-6-22-12-18-19-20-22)9-17(15,10-23)11-25-16(14)7-13/h3-4,7,12,15,23H,2,5-6,8-11H2,1H3/t15-,17-/m1/s1
• InChIKey: ATQUJKNPWJKXNR-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-11-methoxy-4-[3-(1,2,3,4-tetrazol-1-yl)propyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-7-methoxy-2-[3-(1H-tetrazol-1-yl)propyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978047
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2047532
• LogD (pH = 7.4): -1.4653562
• Log P: -0.27944386
• 摩尔折射率: 105.6109 cm^3
• 极化性: 35.33209 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.44
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6