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

• ChemBase编号: 521362
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C)C1CCCC1
• InChI: InChI=1S/C16H21N3O3/c1-10(20)17-8-11-7-13-14(18-15(11)22-2)9-19(16(13)21)12-5-3-4-6-12/h7,12H,3-6,8-9H2,1-2H3,(H,17,20)
• InChIKey: BDMIWEQHSDHQGW-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)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.95593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6223662
• LogD (pH = 7.4): 0.62236804
• Log P: 0.62236816
• 摩尔折射率: 81.9124 cm^3
• 极化性: 31.142614 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.93
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4