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

• ChemBase编号: 628599
• 分子式: C18H18Cl2N2O2
• 平均质量: 365.25372
• 单一同位素质量: 364.07453319
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(Cl)cncc1Cl)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1c(Cl)cncc1Cl)cccc3
• InChI: InChI=1S/C18H18Cl2N2O2/c19-15-5-21-6-16(20)13(15)7-22-8-14-12-3-1-2-4-17(12)24-11-18(14,9-22)10-23/h1-6,14,23H,7-11H2/t14-,18-/m1/s1
• InChIKey: QWYWANZLJZBIJZ-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80188113
• LogD (pH = 7.4): 2.1939406
• Log P: 2.351971
• 摩尔折射率: 94.782 cm^3
• 极化性: 37.001957 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 2.99
• LOG S: -3.41
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3