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

• ChemBase编号: 784946
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)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)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C22H25N5O/c1-16-7-9-17(10-8-16)20-12-26(13-21(20)25(2)3)22(28)18-5-4-6-19(11-18)27-14-23-24-15-27/h4-11,14-15,20-21H,12-13H2,1-3H3/t20-,21+/m0/s1
• InChIKey: GEHQJPKKTLAMHO-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(4H-1,2,4-triazol-4-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): -0.74273294
• LogD (pH = 7.4): 1.000765
• Log P: 2.1673465
• 摩尔折射率: 123.2327 cm^3
• 极化性: 42.57815 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