N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 767480
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCC)OC)C1CCCC1
• Canonical SMILES: CCCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C18H25N3O3/c1-3-6-16(22)19-10-12-9-14-15(20-17(12)24-2)11-21(18(14)23)13-7-4-5-8-13/h9,13H,3-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: NWDYGSHXIZZCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)butanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.963086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7674707
• LogD (pH = 7.4): 1.7674725
• Log P: 1.7674727
• 摩尔折射率: 91.1403 cm^3
• 极化性: 34.81095 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.73
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6