6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 539876
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1nc2n(n1)c(=O)c(c[nH]2)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C17H18N6O2/c1-10-20-17-19-7-12(16(25)23(17)21-10)15(24)22-8-13(14(18)9-22)11-5-3-2-4-6-11/h2-7,13-14H,8-9,18H2,1H3,(H,19,20,21)/t13-,14+/m1/s1
• InChIKey: YZGWYNXZLZSHCP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.012952
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0261197
• LogD (pH = 7.4): -0.585175
• Log P: 0.6657294
• 摩尔折射率: 93.5631 cm^3
• 极化性: 34.602325 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.75
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 2