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

• ChemBase编号: 557337
• 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](NC)CCC)OC)C1CCCC1
• Canonical SMILES: CCC[C@@H](C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)NC
• InChI: InChI=1S/C20H30N4O3/c1-4-7-16(21-2)18(25)22-11-13-10-15-17(23-19(13)27-3)12-24(20(15)26)14-8-5-6-9-14/h10,14,16,21H,4-9,11-12H2,1-3H3,(H,22,25)/t16-/m0/s1
• InChIKey: UYUIQKASQQBTJA-INIZCTEOSA-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)pentanamide
• IUPAC传统名: (2S)-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(methylamino)pentanamide
• 别名: (2S)-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(methylamino)pentanamide

理论计算性质

JChem

• Acid pKa: 13.9477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4071487
• LogD (pH = 7.4): 0.0020150521
• Log P: 1.666674
• 摩尔折射率: 103.6656 cm^3
• 极化性: 40.012524 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.78
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8