(4aR,8aR)-2-methanesulfonyl-7-{[2-(propylamino)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 479334
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cnc(nc1)NCCC)O)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H29N5O3S/c1-3-6-18-16-19-9-14(10-20-16)11-21-7-4-17(23)5-8-22(26(2,24)25)13-15(17)12-21/h9-10,15,23H,3-8,11-13H2,1-2H3,(H,18,19,20)/t15-,17-/m1/s1
• InChIKey: KGZPLMCDWSSLFF-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371389
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6611986
• LogD (pH = 7.4): -1.2706333
• Log P: -1.1133064
• 摩尔折射率: 102.771 cm^3
• 极化性: 39.66351 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.17
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5