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

• ChemBase编号: 538823
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H28N4O/c1-21(2)12-18-13-22(14-19(18)15-24)10-16-5-3-6-17(9-16)11-23-8-4-7-20-23/h3-9,18-19,24H,10-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: SAVODVBCDIDQQF-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.260113
• LogD (pH = 7.4): -1.6350542
• Log P: 1.1212217
• 摩尔折射率: 109.9875 cm^3
• 极化性: 38.012806 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.96
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7