[(4aS,8aR)-6-[2-(4-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 606535
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2c(c3ccc(cc3)F)cccc2)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccccc1c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c23-17-8-6-16(7-9-17)18-4-1-2-5-19(18)21(27)25-13-10-20-22(14-25,15-26)11-3-12-24-20/h1-2,4-9,20,24,26H,3,10-15H2/t20-,22-/m1/s1
• InChIKey: KRDPCOUBLUPUTN-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[2-(4-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[2-(4-fluorophenyl)benzoyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(4'-fluoro-2-biphenylyl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.83512014
• LogD (pH = 7.4): 0.061255388
• Log P: 2.3668635
• 摩尔折射率: 103.8422 cm^3
• 极化性: 41.01707 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3