6-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-4-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase编号: 640362
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)N1C[C@@H](CN2CCCC2)C[C@@H](C1)CO)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cc(C)c2c(n1)[nH][nH]c2=O
• InChI: InChI=1S/C19H27N5O3/c1-12-6-15(20-17-16(12)18(26)22-21-17)19(27)24-9-13(7-14(10-24)11-25)8-23-4-2-3-5-23/h6,13-14,25H,2-5,7-11H2,1H3,(H2,20,21,22,26)/t13-,14+/m1/s1
• InChIKey: UQMFHQBTEGWAJC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-4-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC传统名: 6-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-4-methyl-1H,2H-pyrazolo[3,4-b]pyridin-3-one
• 别名: 6-{[(3S*,5R*)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-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: 8.948738
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2851171
• LogD (pH = 7.4): -0.95489407
• Log P: 0.29873708
• 摩尔折射率: 104.4694 cm^3
• 极化性: 38.277634 Å^3
• 极化表面积: 97.8 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: 3
• Log P: -0.57
• LOG S: -2.83
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 4