[(2S,6S)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 650857
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cccc(c1)Cn1cccn1)cccc3
• InChI: InChI=1S/C23H23N3O3/c27-15-23-14-25(13-20(23)19-7-1-2-8-21(19)29-16-23)22(28)18-6-3-5-17(11-18)12-26-10-4-9-24-26/h1-11,20,27H,12-16H2/t20-,23-/m1/s1
• InChIKey: BIUDIWDHDPXYPN-NFBKMPQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8703594
• LogD (pH = 7.4): 1.8704813
• Log P: 1.8704828
• 摩尔折射率: 121.1744 cm^3
• 极化性: 41.802853 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.27
• LOG S: -3.12
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4