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

• ChemBase编号: 659881
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H](C(C)(C)C)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@H](C(C)(C)C)N)C1CCCC1
• InChI: InChI=1S/C20H30N4O3/c1-20(2,3)16(21)17(25)22-10-12-9-14-15(23-18(12)27-4)11-24(19(14)26)13-7-5-6-8-13/h9,13,16H,5-8,10-11,21H2,1-4H3,(H,22,25)/t16-/m1/s1
• InChIKey: JVVXXBLUOXWWFF-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0262101
• LogD (pH = 7.4): 0.6410084
• Log P: 1.5324986
• 摩尔折射率: 103.1597 cm^3
• 极化性: 40.012524 Å^3
• 极化表面积: 97.55 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: 1.11
• LOG S: -2.88
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6