4-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 830528
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H23N3O/c1-12(2)15-10-20(11-16(15)19(3)4)17(21)14-7-5-13(9-18)6-8-14/h5-8,12,15-16H,10-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: IFXLQOCRDINWQW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]benzonitrile
• IUPAC传统名: 4-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]benzonitrile
• 别名: 4-{[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-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): -0.9284924
• LogD (pH = 7.4): 0.6319379
• Log P: 2.305092
• 摩尔折射率: 84.8031 cm^3
• 极化性: 32.361973 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: 1.11
• LOG S: -2.5
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3