[(3R,4S)-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 824799
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C22H33N5O/c1-18-4-5-22(27-7-3-6-23-27)19(12-18)13-26-15-20(21(16-26)17-28)14-25-10-8-24(2)9-11-25/h3-7,12,20-21,28H,8-11,13-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: YCLIRKPLJGNBCW-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[5-methyl-2-(1H-pyrazol-1-yl)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): -4.5263367
• LogD (pH = 7.4): -1.6099683
• Log P: 1.4152479
• 摩尔折射率: 115.9245 cm^3
• 极化性: 45.028324 Å^3
• 极化表面积: 47.77 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: 0.4
• LOG S: -1.33
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6