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

• ChemBase编号: 795140
• 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)Cc1c(cc(n2nccc2)cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C19H28N4O/c1-15-9-19(23-8-4-7-20-23)6-5-16(15)11-22-12-17(10-21(2)3)18(13-22)14-24/h4-9,17-18,24H,10-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: RRGZTWFXLIBDGY-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.98809
• LogD (pH = 7.4): -1.459725
• Log P: 1.5681283
• 摩尔折射率: 99.8744 cm^3
• 极化性: 38.706078 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: 1.24
• LOG S: -1.65
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6