2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 643419
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(c2c(c(cc(n2)C)C)C#N)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C21H26N4O/c1-14-10-15(2)23-21(18(14)11-22)25-12-19(20(13-25)24(3)4)16-6-8-17(26-5)9-7-16/h6-10,19-20H,12-13H2,1-5H3/t19-,20+/m0/s1
• InChIKey: FFMXBHPSDOMFHG-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20102373
• LogD (pH = 7.4): 1.8204833
• Log P: 3.3812652
• 摩尔折射率: 105.5578 cm^3
• 极化性: 39.815304 Å^3
• 极化表面积: 52.39 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.58
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4