[(2S,6S)-4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 628204
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1n[nH]c(c1)C(C)(C)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1n[nH]c(c1)C(C)(C)C)cccc3
• InChI: InChI=1S/C20H27N3O2/c1-19(2,3)18-8-14(21-22-18)9-23-10-16-15-6-4-5-7-17(15)25-13-20(16,11-23)12-24/h4-8,16,24H,9-13H2,1-3H3,(H,21,22)/t16-,20-/m1/s1
• InChIKey: PSCPJCVXVMXZEN-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-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)-4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.8790245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.316777
• LogD (pH = 7.4): 1.9109609
• Log P: 2.2122674
• 摩尔折射率: 99.0379 cm^3
• 极化性: 38.190105 Å^3
• 极化表面积: 61.38 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: 2.57
• LOG S: -2.88
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4