(3R,4S)-4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 481770
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cnc(nc2)SCC)CCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C16H26N4O2S/c1-2-23-16-17-8-13(9-18-16)10-19-4-3-5-20(7-6-19)14-11-22-12-15(14)21/h8-9,14-15,21H,2-7,10-12H2,1H3/t14-,15-/m0/s1
• InChIKey: XYZCEEHCELUOHV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-(4-{[2-(ethylthio)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0091295
• LogD (pH = 7.4): -0.22884317
• Log P: 0.66917634
• 摩尔折射率: 94.3904 cm^3
• 极化性: 36.623844 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 1.0
• LOG S: -1.51
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5