[(3R,4R)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 753918
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(c(n(nc1)C)C)CN1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cnn(c1C)C
• InChI: InChI=1S/C14H26N4O/c1-11-12(5-15-17(11)4)7-18-8-13(6-16(2)3)14(9-18)10-19/h5,13-14,19H,6-10H2,1-4H3/t13-,14-/m1/s1
• InChIKey: RHUOJFDPGHSAML-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]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): -5.513346
• LogD (pH = 7.4): -2.9165099
• Log P: -0.40369016
• 摩尔折射率: 90.5246 cm^3
• 极化性: 30.172703 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: 0.47
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5