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

• ChemBase编号: 590824
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)cc(n[nH]1)c1cscc1
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1[nH]nc(c1)c1ccsc1)cccc3
• InChI: InChI=1S/C20H19N3O3S/c24-11-20-10-23(8-15(20)14-3-1-2-4-18(14)26-12-20)19(25)17-7-16(21-22-17)13-5-6-27-9-13/h1-7,9,15,24H,8,10-12H2,(H,21,22)/t15-,20-/m1/s1
• InChIKey: RTUMYAUCQULQNE-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-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-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 9.240485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7557626
• LogD (pH = 7.4): 1.7497799
• Log P: 1.7558525
• 摩尔折射率: 103.0933 cm^3
• 极化性: 40.07347 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.0
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3