(4aR,8aR)-2-[(2-chloro-5-fluorophenyl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 527292
• 分子式: C16H22ClFN2O3S
• 平均质量: 376.8738832
• 单一同位素质量: 376.10236947
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(ccc(c1)F)Cl)O)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O)Cl
• InChI: InChI=1S/C16H22ClFN2O3S/c1-24(22,23)20-7-5-16(21)4-6-19(10-13(16)11-20)9-12-8-14(18)2-3-15(12)17/h2-3,8,13,21H,4-7,9-11H2,1H3/t13-,16-/m1/s1
• InChIKey: SEOFJCBZMBIXLT-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(2-chloro-5-fluorophenyl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(2-chloro-5-fluorophenyl)methyl]-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(2-chloro-5-fluorobenzyl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.385326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.768509
• LogD (pH = 7.4): 0.43373728
• Log P: 0.52605605
• 摩尔折射率: 91.7155 cm^3
• 极化性: 36.38205 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.38
• LOG S: -2.12
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2