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

• ChemBase编号: 348763
• 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(C)(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CC(C)(C)C)C1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-20(2,3)10-17(24)21-11-13-9-15-16(22-18(13)26-4)12-23(19(15)25)14-7-5-6-8-14/h9,14H,5-8,10-12H2,1-4H3,(H,21,24)
• InChIKey: BQWWFNOLVNJLGI-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)-3,3-dimethylbutanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3,3-dimethylbutanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 13.970623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3545368
• LogD (pH = 7.4): 2.3545387
• Log P: 2.354539
• 摩尔折射率: 100.164 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.53
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6