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

• ChemBase编号: 396304
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@@H](NC)C)OC)C1CCCC1
• Canonical SMILES: CN[C@H](C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C18H26N4O3/c1-11(19-2)16(23)20-9-12-8-14-15(21-17(12)25-3)10-22(18(14)24)13-6-4-5-7-13/h8,11,13,19H,4-7,9-10H2,1-3H3,(H,20,23)/t11-/m0/s1
• InChIKey: XZYOFDUSAYDPPF-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3147993
• LogD (pH = 7.4): -0.8093375
• Log P: 0.699583
• 摩尔折射率: 94.5406 cm^3
• 极化性: 36.34026 Å^3
• 极化表面积: 83.56 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: -0.07
• LOG S: -2.98
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6