(4aR,8aR)-2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-cyclopentanecarbonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 601762
• 分子式: C19H28ClN5O2
• 平均质量: 393.91092
• 单一同位素质量: 393.19315284
• SMILES: c1(nc(nc(c1Cl)C)N)N1C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCCC1)C2)O
• Canonical SMILES: Nc1nc(C)c(c(n1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O)Cl
• InChI: InChI=1S/C19H28ClN5O2/c1-12-15(20)16(23-18(21)22-12)24-8-6-19(27)7-9-25(11-14(19)10-24)17(26)13-4-2-3-5-13/h13-14,27H,2-11H2,1H3,(H2,21,22,23)/t14-,19-/m1/s1
• InChIKey: MNHLKGDCMQVWQV-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-cyclopentanecarbonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-cyclopentanecarbonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-(cyclopentylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.385863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06907107
• LogD (pH = 7.4): 1.2029599
• Log P: 1.3760734
• 摩尔折射率: 106.6009 cm^3
• 极化性: 39.957516 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 2.54
• LOG S: -4.24
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2