(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 417211
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H28N4/c1-17-9-11-18(12-10-17)21-15-27(16-22(21)26(2)3)14-20-13-24-25-23(20)19-7-5-4-6-8-19/h4-13,21-22H,14-16H2,1-3H3,(H,24,25)/t21-,22+/m0/s1
• InChIKey: UBBANEKEVCWKLQ-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.475455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6092064
• LogD (pH = 7.4): 1.8786653
• Log P: 4.3452973
• 摩尔折射率: 113.1906 cm^3
• 极化性: 44.69776 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.76
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5