[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 433021
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H33N5O/c1-24-8-10-25(11-9-24)15-21-16-26(17-22(21)18-28)13-19-4-2-5-20(12-19)14-27-7-3-6-23-27/h2-7,12,21-22,28H,8-11,13-18H2,1H3/t21-,22-/m1/s1
• InChIKey: CWBCPIFHZJFOQB-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzyl]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): -4.8940854
• LogD (pH = 7.4): -1.8013177
• Log P: 0.96834123
• 摩尔折射率: 126.0376 cm^3
• 极化性: 44.33668 Å^3
• 极化表面积: 47.77 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: -0.4
• LOG S: -0.65
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 7