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

• ChemBase编号: 318278
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@@H](N)CO)OC)CCc1ncccc1
• Canonical SMILES: OC[C@@H](C(=O)NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1)N
• InChI: InChI=1S/C19H23N5O4/c1-28-18-12(9-22-17(26)15(20)11-25)8-14-16(23-18)10-24(19(14)27)7-5-13-4-2-3-6-21-13/h2-4,6,8,15,25H,5,7,9-11,20H2,1H3,(H,22,26)/t15-/m0/s1
• InChIKey: RJKLZYGJWGNZFL-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80717
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.6223884
• LogD (pH = 7.4): -1.8897882
• Log P: -1.3093239
• 摩尔折射率: 101.5294 cm^3
• 极化性: 39.047585 Å^3
• 极化表面积: 130.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.54
• LOG S: -0.7
• 极化表面积: 130.67 Å^2
• 可自由旋转的化学键: 8