[(3R,4R)-4-[(dimethylamino)methyl]-1-{[1-(naphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 597681
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](C1)CO)CN(C)C)c1cc2c(cc1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cnn(c1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-24(2)13-20-14-25(15-21(20)16-27)11-17-10-23-26(12-17)22-8-7-18-5-3-4-6-19(18)9-22/h3-10,12,20-21,27H,11,13-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: SJTOMVPZRFLKOA-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[1-(naphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[1-(naphthalen-2-yl)pyrazol-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[1-(2-naphthyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.862195
• LogD (pH = 7.4): -0.35683978
• Log P: 2.0441837
• 摩尔折射率: 111.2834 cm^3
• 极化性: 44.509083 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.57
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6