6-cyclopentyl-3-[(cyclopentylamino)methyl]-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 535279
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCCC1)C1CCCC1
• InChI: InChI=1S/C19H27N3O2/c1-24-18-13(11-20-14-6-2-3-7-14)10-16-17(21-18)12-22(19(16)23)15-8-4-5-9-15/h10,14-15,20H,2-9,11-12H2,1H3
• InChIKey: JSPVAQMQXYIKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-3-[(cyclopentylamino)methyl]-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-3-[(cyclopentylamino)methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-[(cyclopentylamino)methyl]-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.997792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23524104
• LogD (pH = 7.4): 1.4278948
• Log P: 2.5908039
• 摩尔折射率: 93.6564 cm^3
• 极化性: 36.217064 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.75
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5