[(3R,4R)-4-[(dimethylamino)methyl]-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 360946
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C15H26N4OS/c1-4-21-15-16-5-12(6-17-15)7-19-9-13(8-18(2)3)14(10-19)11-20/h5-6,13-14,20H,4,7-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: OFCTWWCFLJWTGN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6207097
• LogD (pH = 7.4): -1.6302054
• Log P: 0.60541123
• 摩尔折射率: 90.6385 cm^3
• 极化性: 34.811836 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -0.63
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7