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

• ChemBase编号: 708260
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1n[nH]c(c1Cl)N)cccc3
• InChI: InChI=1S/C16H17ClN4O3/c17-12-13(19-20-14(12)18)15(23)21-5-10-9-3-1-2-4-11(9)24-8-16(10,6-21)7-22/h1-4,10,22H,5-8H2,(H3,18,19,20)/t10-,16-/m1/s1
• InChIKey: YVDIBFXTSFTKGD-QLJPJBMISA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(5-amino-4-chloro-1H-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-(5-amino-4-chloro-1H-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-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.29488
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.27257746
• LogD (pH = 7.4): 0.27205426
• Log P: 0.27259374
• 摩尔折射率: 89.7323 cm^3
• 极化性: 33.615086 Å^3
• 极化表面积: 104.47 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: 3
• Log P: 1.13
• LOG S: -2.71
• 极化表面积: 104.47 Å^2
• 可自由旋转的化学键: 2