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

• ChemBase编号: 619442
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1oc(c2n[nH]cc2)cc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(o1)c1cc[nH]n1)cccc3
• InChI: InChI=1S/C20H21N3O3/c24-12-20-11-23(9-14-5-6-19(26-14)17-7-8-21-22-17)10-16(20)15-3-1-2-4-18(15)25-13-20/h1-8,16,24H,9-13H2,(H,21,22)/t16-,20-/m1/s1
• InChIKey: SNJAFUBWPIQMMT-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{[5-(1H-pyrazol-3-yl)furan-2-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-(1H-pyrazol-3-yl)furan-2-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-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.199992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3465445
• LogD (pH = 7.4): 0.35870528
• Log P: 1.6790614
• 摩尔折射率: 98.0493 cm^3
• 极化性: 38.73124 Å^3
• 极化表面积: 74.52 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: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.55
• 极化表面积: 74.52 Å^2
• 可自由旋转的化学键: 4