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

• ChemBase编号: 642080
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cnc(nc1)NCC)O)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C16H27N5O3S/c1-3-17-15-18-8-13(9-19-15)10-20-6-4-16(22)5-7-21(25(2,23)24)12-14(16)11-20/h8-9,14,22H,3-7,10-12H2,1-2H3,(H,17,18,19)/t14-,16-/m1/s1
• InChIKey: ZKNUMLKWMLTDDY-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.375071
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1838098
• LogD (pH = 7.4): -1.7931838
• Log P: -1.6358289
• 摩尔折射率: 98.247 cm^3
• 极化性: 37.830948 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -1.61
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4