[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 724232
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H33N5O/c1-25-8-5-9-26(11-10-25)14-20-15-27(16-21(20)17-28)13-19-12-23-24-22(19)18-6-3-2-4-7-18/h2-4,6-7,12,20-21,28H,5,8-11,13-17H2,1H3,(H,23,24)/t20-,21-/m1/s1
• InChIKey: QWPMJTRAHNRZDP-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.42854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2660317
• LogD (pH = 7.4): -2.4688263
• Log P: 1.2132275
• 摩尔折射率: 115.8386 cm^3
• 极化性: 45.805515 Å^3
• 极化表面积: 58.63 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: 2
• Log P: 0.84
• LOG S: -1.71
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6