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

• ChemBase编号: 502109
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)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)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C21H24N6O/c1-15-4-6-16(7-5-15)18-11-26(12-19(18)25(2)3)21(28)17-8-9-22-20(10-17)27-13-23-24-14-27/h4-10,13-14,18-19H,11-12H2,1-3H3/t18-,19+/m0/s1
• InChIKey: GLXGRXVADCRKGX-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3661226
• LogD (pH = 7.4): 0.37754786
• Log P: 1.5441315
• 摩尔折射率: 121.3893 cm^3
• 极化性: 41.005173 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.37
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4