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

• ChemBase编号: 713718
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C17H23N3O/c1-4-6-15-11-20(12-16(15)19(2)3)17(21)14-8-5-7-13(9-14)10-18/h5,7-9,15-16H,4,6,11-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: AGIGRGRNOYDZDA-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]benzonitrile
• 别名: 3-{[(3R*,4S*)-3-(dimethylamino)-4-propyl-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): -0.7637643
• LogD (pH = 7.4): 0.8043905
• Log P: 2.4626417
• 摩尔折射率: 84.8555 cm^3
• 极化性: 32.36183 Å^3
• 极化表面积: 47.34 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: 1.26
• LOG S: -2.62
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4