1,3-dimethyl-4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase编号: 330945
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12c(N3C[C@H]4C(=O)N([C@@H](C3)CC4)CCC)c(C(=O)O)cnc1n(nc2C)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1c(cnc2c1c(C)nn2C)C(=O)O
• InChI: InChI=1S/C19H25N5O3/c1-4-7-24-13-6-5-12(18(24)25)9-23(10-13)16-14(19(26)27)8-20-17-15(16)11(2)21-22(17)3/h8,12-13H,4-7,9-10H2,1-3H3,(H,26,27)/t12-,13+/m0/s1
• InChIKey: BLMMTPBDTDFYRP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC传统名: 1,3-dimethyl-4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
• 别名: 1,3-dimethyl-4-[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3994412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.03084096
• LogD (pH = 7.4): -1.7865968
• Log P: 1.1037704
• 摩尔折射率: 112.1784 cm^3
• 极化性: 38.280994 Å^3
• 极化表面积: 91.56 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: 1
• Log P: 1.63
• LOG S: -3.3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4