1-[(4aR,8aR)-7-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 736057
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: n1c(N2C[C@H]3[C@@](CC2)(CCN(C3)C(=O)C)O)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C18H29N5O2S/c1-3-4-9-26-17-20-15(19)10-16(21-17)23-8-6-18(25)5-7-22(13(2)24)11-14(18)12-23/h10,14,25H,3-9,11-12H2,1-2H3,(H2,19,20,21)/t14-,18-/m0/s1
• InChIKey: AAPCHGZKCRICJH-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-[6-amino-2-(butylthio)pyrimidin-4-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.387052
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2906163
• LogD (pH = 7.4): 1.0508193
• Log P: 1.4145207
• 摩尔折射率: 107.5986 cm^3
• 极化性: 40.065105 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.94
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5