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

• ChemBase编号: 724123
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H]([C@H](O)C)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@H]([C@H](O)C)N)C1CCCC1
• InChI: InChI=1S/C18H26N4O4/c1-10(23)15(19)16(24)20-8-11-7-13-14(21-17(11)26-2)9-22(18(13)25)12-5-3-4-6-12/h7,10,12,15,23H,3-6,8-9,19H2,1-2H3,(H,20,24)/t10-,15+/m1/s1
• InChIKey: BYBILGFXDBXXMK-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.851407
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6915576
• LogD (pH = 7.4): -0.9978557
• Log P: -0.36333236
• 摩尔折射率: 95.7285 cm^3
• 极化性: 36.99285 Å^3
• 极化表面积: 117.78 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: 6
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.79
• 极化表面积: 117.78 Å^2
• 可自由旋转的化学键: 6