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

• ChemBase编号: 826675
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)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)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C22H25N5O/c1-15-8-10-16(11-9-15)19-12-27(13-20(19)26(2)3)22(28)18-7-5-4-6-17(18)21-23-14-24-25-21/h4-11,14,19-20H,12-13H2,1-3H3,(H,23,24,25)/t19-,20+/m0/s1
• InChIKey: IGNKQOXHXBIQQE-VQTJNVASSA-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-3-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 9.004844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37046894
• LogD (pH = 7.4): 2.1297977
• Log P: 2.7976706
• 摩尔折射率: 123.3407 cm^3
• 极化性: 42.577984 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4