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

• ChemBase编号: 694653
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CC(C)C)C1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-12(2)8-17(23)20-10-13-9-15-16(21-18(13)25-3)11-22(19(15)24)14-6-4-5-7-14/h9,12,14H,4-8,10-11H2,1-3H3,(H,20,23)
• InChIKey: VZHGSJBHGLUOJH-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)-3-methylbutanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-methylbutanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.967238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0544899
• LogD (pH = 7.4): 2.0544918
• Log P: 2.0544918
• 摩尔折射率: 95.6889 cm^3
• 极化性: 36.64678 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: 1.65
• LOG S: -3.13
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6