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

• ChemBase编号: 569529
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1n[nH]c2c1CCC2)cccc3
• InChI: InChI=1S/C19H21N3O3/c23-10-19-9-22(18(24)17-13-5-3-6-15(13)20-21-17)8-14(19)12-4-1-2-7-16(12)25-11-19/h1-2,4,7,14,23H,3,5-6,8-11H2,(H,20,21)/t14-,19-/m1/s1
• InChIKey: MZVYQBGZYKEULH-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-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-{1H,4H,5H,6H-cyclopenta[c]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-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.90376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1799593
• LogD (pH = 7.4): 1.179963
• Log P: 1.1799632
• 摩尔折射率: 93.8865 cm^3
• 极化性: 35.1259 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2