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

• ChemBase编号: 763939
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cnc(nc1)NCCC)O
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C22H35N5O2/c1-2-9-23-21-24-12-17(13-25-21)14-26-10-7-22(29)8-11-27(16-19(22)15-26)20(28)18-5-3-4-6-18/h12-13,18-19,29H,2-11,14-16H2,1H3,(H,23,24,25)/t19-,22-/m1/s1
• InChIKey: SCZFNTMAFCXCJO-DENIHFKCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.374537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0001361
• LogD (pH = 7.4): 0.6647369
• Log P: 1.0605884
• 摩尔折射率: 115.7712 cm^3
• 极化性: 43.99737 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.13
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6