(3S,4S)-4-{[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 621701
• 分子式: C19H23FN4OS
• 平均质量: 374.4755232
• 单一同位素质量: 374.1576606
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN([C@@H]1[C@H](CN(C1)Cc1sc(cc1)C)O)C
• Canonical SMILES: Cc1ccc(s1)CN1C[C@@H]([C@H](C1)O)N(Cc1[nH]c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C19H23FN4OS/c1-12-3-5-14(26-12)8-24-9-17(18(25)10-24)23(2)11-19-21-15-6-4-13(20)7-16(15)22-19/h3-7,17-18,25H,8-11H2,1-2H3,(H,21,22)/t17-,18-/m0/s1
• InChIKey: CGZGBYVRXKTHFR-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]-1-[(5-methyl-2-thienyl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 11.081574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13065684
• LogD (pH = 7.4): 1.6867441
• Log P: 2.9765363
• 摩尔折射率: 101.2962 cm^3
• 极化性: 40.133106 Å^3
• 极化表面积: 55.39 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: 2.57
• LOG S: -3.12
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5