6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase编号: 417918
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: N1(C(=O)c2nc3c(c(=O)[nH][nH]3)c(c2)C)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(c1cc(C)c2c(n1)[nH][nH]c2=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-10-7-14(20-16-15(10)17(24)22-21-16)18(25)23-8-12(13(19)9-23)11-5-3-2-4-6-11/h2-7,12-13H,8-9,19H2,1H3,(H2,20,21,22,24)/t12-,13+/m1/s1
• InChIKey: KSEQBVRLNXXCQF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H,2H-pyrazolo[3,4-b]pyridin-3-one
• 别名: 6-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-4-methyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 9.324892
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9482686
• LogD (pH = 7.4): 0.39640677
• Log P: 1.4585149
• 摩尔折射率: 95.4844 cm^3
• 极化性: 35.05102 Å^3
• 极化表面积: 100.35 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: 4
• 质子供体: 3
• Log P: 0.4
• LOG S: -2.0
• 极化表面积: 107.87 Å^2
• 可自由旋转的化学键: 2