5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 822965
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H22N4O/c1-14-4-6-15(7-5-14)18-12-24(13-19(18)23(2)3)20(25)16-8-9-17(10-21)22-11-16/h4-9,11,18-19H,12-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: ABWAHQMQBNWGPM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5210361
• LogD (pH = 7.4): 1.2223282
• Log P: 2.3889077
• 摩尔折射率: 98.2608 cm^3
• 极化性: 37.305946 Å^3
• 极化表面积: 60.23 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.87
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3