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

• ChemBase编号: 742195
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H]1NC(=O)CCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@@H]1CCCC(=O)N1)C1CCCC1
• InChI: InChI=1S/C20H26N4O4/c1-28-19-12(10-21-18(26)15-7-4-8-17(25)22-15)9-14-16(23-19)11-24(20(14)27)13-5-2-3-6-13/h9,13,15H,2-8,10-11H2,1H3,(H,21,26)(H,22,25)/t15-/m0/s1
• InChIKey: YOLCYBKIJVHMMX-HNNXBMFYSA-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)-6-oxopiperidine-2-carboxamide
• IUPAC传统名: (2S)-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-oxopiperidine-2-carboxamide
• 别名: (2S)-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-oxopiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.708714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4006085
• LogD (pH = 7.4): 0.40042385
• Log P: 0.40061286
• 摩尔折射率: 101.9575 cm^3
• 极化性: 39.02464 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -3.05
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5