[(2S,4R)-1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase编号: 695128
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1cnc(nc1)SCCCC
• Canonical SMILES: CCCCSc1ncc(cn1)CN1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C16H28N4OS/c1-4-5-6-22-16-17-8-13(9-18-16)10-20-11-14(19(2)3)7-15(20)12-21/h8-9,14-15,21H,4-7,10-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: NVHWZSPDSLGPMF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-1-{[2-(butylthio)pyrimidin-5-yl]methyl}-4-(dimethylamino)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.109129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.424021
• LogD (pH = 7.4): 0.10334983
• Log P: 1.8547679
• 摩尔折射率: 94.4409 cm^3
• 极化性: 36.654037 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.27
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 8