[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 547800
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1nc2c(cc(cc2)F)cc1
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H31FN4O/c1-2-25-7-9-26(10-8-25)12-18-13-27(14-19(18)16-28)15-21-5-3-17-11-20(23)4-6-22(17)24-21/h3-6,11,18-19,28H,2,7-10,12-16H2,1H3/t18-,19-/m1/s1
• InChIKey: AGBHJECUZSNNJN-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9022455
• LogD (pH = 7.4): -0.49672234
• Log P: 1.5546445
• 摩尔折射率: 110.8857 cm^3
• 极化性: 44.278076 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.45
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6