3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 671234
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H23N3O/c1-15-7-9-17(10-8-15)19-13-24(14-20(19)23(2)3)21(25)18-6-4-5-16(11-18)12-22/h4-11,19-20H,13-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: FQJNGGXKAIQAIA-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3107862
• LogD (pH = 7.4): 2.05415
• Log P: 3.2207298
• 摩尔折射率: 100.7897 cm^3
• 极化性: 38.206142 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.53
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3