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

• ChemBase编号: 739597
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@@H](NC(=O)C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@@H](NC(=O)C)C)C1CCCC1
• InChI: InChI=1S/C19H26N4O4/c1-11(21-12(2)24)17(25)20-9-13-8-15-16(22-18(13)27-3)10-23(19(15)26)14-6-4-5-7-14/h8,11,14H,4-7,9-10H2,1-3H3,(H,20,25)(H,21,24)/t11-/m0/s1
• InChIKey: QRNMMNBFEALWRP-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.034854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.085847095
• LogD (pH = 7.4): 0.085840225
• Log P: 0.08584918
• 摩尔折射率: 99.2098 cm^3
• 极化性: 37.908443 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.18
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6