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

• ChemBase编号: 611213
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@@H](N)CCC)OC)C1CCCC1
• Canonical SMILES: CCC[C@@H](C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)N
• InChI: InChI=1S/C19H28N4O3/c1-3-6-15(20)17(24)21-10-12-9-14-16(22-18(12)26-2)11-23(19(14)25)13-7-4-5-8-13/h9,13,15H,3-8,10-11,20H2,1-2H3,(H,21,24)/t15-/m0/s1
• InChIKey: FSFSYKOJFBFAFR-HNNXBMFYSA-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)pentanamide
• IUPAC传统名: (2S)-2-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)pentanamide
• 别名: (2S)-2-amino-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]pentanamide

理论计算性质

JChem

• Acid pKa: 13.941792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4494021
• LogD (pH = 7.4): 0.16064528
• Log P: 1.2340937
• 摩尔折射率: 98.891 cm^3
• 极化性: 38.17594 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: 0.95
• LOG S: -2.64
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7