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

• ChemBase编号: 495294
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC(CC)C)OC)C1CCCC1
• Canonical SMILES: CCC(CC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C20H29N3O3/c1-4-13(2)9-18(24)21-11-14-10-16-17(22-19(14)26-3)12-23(20(16)25)15-7-5-6-8-15/h10,13,15H,4-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: JTIHSPGAVBPWLO-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-methylpentanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-methylpentanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-methylpentanamide

理论计算性质

JChem

• Acid pKa: 13.970869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4990585
• LogD (pH = 7.4): 2.4990604
• Log P: 2.4990604
• 摩尔折射率: 100.2899 cm^3
• 极化性: 38.483532 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: 2.18
• LOG S: -3.68
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7