3-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 727167
• 分子式: C21H25N3
• 平均质量: 319.4433
• 单一同位素质量: 319.20484782
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(C#N)ccc1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H25N3/c1-16-7-9-19(10-8-16)20-14-24(15-21(20)23(2)3)13-18-6-4-5-17(11-18)12-22/h4-11,20-21H,13-15H2,1-3H3/t20-,21+/m0/s1
• InChIKey: MJEAIDADDMVFKS-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 3-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25174934
• LogD (pH = 7.4): 1.7165403
• Log P: 3.864134
• 摩尔折射率: 100.4606 cm^3
• 极化性: 38.71577 Å^3
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.24
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 4