2-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 754618
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H25N3/c1-13(2)16-11-20(12-17(16)19(3)4)10-15-8-6-5-7-14(15)9-18/h5-8,13,16-17H,10-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: WSRCBHDYEQVQKB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}benzonitrile
• 别名: 2-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6101524
• LogD (pH = 7.4): 0.61450005
• Log P: 2.9484966
• 摩尔折射率: 84.474 cm^3
• 极化性: 32.93686 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: 2.26
• LOG S: -2.37
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 4