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

• ChemBase编号: 442018
• 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)CCC1(CC1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCC1(C)CC1)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-21(9-10-21)8-7-18(25)22-12-14-11-16-17(23-19(14)27-2)13-24(20(16)26)15-5-3-4-6-15/h11,15H,3-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: INQUHWJQYOYTOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.969239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3353796
• LogD (pH = 7.4): 2.3353815
• Log P: 2.3353817
• 摩尔折射率: 102.9628 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: 2.21
• LOG S: -3.8
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7