(1R,2S)-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-propylcyclopropane-1-carboxamide

• ChemBase编号: 602870
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@@H]1C[C@@H]1CCC)OC)C1CCCC1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-3-6-13-9-16(13)19(25)22-11-14-10-17-18(23-20(14)27-2)12-24(21(17)26)15-7-4-5-8-15/h10,13,15-16H,3-9,11-12H2,1-2H3,(H,22,25)/t13-,16+/m0/s1
• InChIKey: RMRKDMWPFSPMJS-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-propylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-propylcyclopropane-1-carboxamide
• 别名: (1R*,2S*)-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-propylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.96522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5783188
• LogD (pH = 7.4): 2.5783207
• Log P: 2.5783207
• 摩尔折射率: 103.0622 cm^3
• 极化性: 39.598675 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7