(4aR,8aR)-2-[(3,5-difluorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 625263
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(cc(c1)F)F)O)N1CCCC1
• Canonical SMILES: Fc1cc(CN2CC[C@@]3([C@H](C2)CN(CC3)C(=O)N2CCCC2)O)cc(c1)F
• InChI: InChI=1S/C20H27F2N3O2/c21-17-9-15(10-18(22)11-17)12-23-7-3-20(27)4-8-25(14-16(20)13-23)19(26)24-5-1-2-6-24/h9-11,16,27H,1-8,12-14H2/t16-,20-/m1/s1
• InChIKey: ZQIBJQKTNMOIGW-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(3,5-difluorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(3,5-difluorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(3,5-difluorobenzyl)-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7333654
• LogD (pH = 7.4): 0.82412934
• Log P: 1.0892786
• 摩尔折射率: 99.5372 cm^3
• 极化性: 37.80609 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.44
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2