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

• ChemBase编号: 314481
• 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](N)[C@H](CC)C)OC)C1CCCC1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)N)C
• InChI: InChI=1S/C20H30N4O3/c1-4-12(2)17(21)18(25)22-10-13-9-15-16(23-19(13)27-3)11-24(20(15)26)14-7-5-6-8-14/h9,12,14,17H,4-8,10-11,21H2,1-3H3,(H,22,25)/t12-,17-/m0/s1
• InChIKey: MYJCAZWYDSVLRV-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1197346
• LogD (pH = 7.4): 0.46531707
• Log P: 1.5990665
• 摩尔折射率: 103.3626 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.04
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7