(4aR,8aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 629685
• 分子式: C19H29FN6O2
• 平均质量: 392.4709632
• 单一同位素质量: 392.23360242
• SMILES: n1c(N2C[C@H]3[C@](CCN(C(=O)N4CCCC4)C3)(CC2)O)ncc(c1N(C)C)F
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)c1ncc(c(n1)N(C)C)F)O
• InChI: InChI=1S/C19H29FN6O2/c1-23(2)16-15(20)11-21-17(22-16)25-9-5-19(28)6-10-26(13-14(19)12-25)18(27)24-7-3-4-8-24/h11,14,28H,3-10,12-13H2,1-2H3/t14-,19-/m1/s1
• InChIKey: ZSWHFHHMLATFEL-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43533978
• LogD (pH = 7.4): 0.5689752
• Log P: 0.5710008
• 摩尔折射率: 106.5591 cm^3
• 极化性: 38.98579 Å^3
• 极化表面积: 76.04 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: 3.0
• LOG S: -4.62
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 2