(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 505871
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C22H25N5O/c1-16-8-10-17(11-9-16)19-12-26(13-21(19)25(2)3)22(28)18-6-4-5-7-20(18)27-15-23-14-24-27/h4-11,14-15,19,21H,12-13H2,1-3H3/t19-,21+/m0/s1
• InChIKey: AYAWGHBERMFPHV-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14610726
• LogD (pH = 7.4): 1.5973518
• Log P: 2.7639325
• 摩尔折射率: 112.6039 cm^3
• 极化性: 42.57149 Å^3
• 极化表面积: 54.26 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: 1.4
• LOG S: -3.13
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4