4-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 692427
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(C#N)cc1)N(C)C)C1CC1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C17H23N3/c1-19(2)17-12-20(11-16(17)15-7-8-15)10-14-5-3-13(9-18)4-6-14/h3-6,15-17H,7-8,10-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: UTWLXTXTHOXECH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 4-{[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3400375
• LogD (pH = 7.4): 0.023033952
• Log P: 2.4847705
• 摩尔折射率: 82.6718 cm^3
• 极化性: 32.1972 Å^3
• 极化表面积: 30.27 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: 1.75
• LOG S: -1.92
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 4