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

• ChemBase编号: 417169
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCc1occc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCc1ccco1)C1CCCC1
• InChI: InChI=1S/C21H25N3O4/c1-27-20-14(12-22-19(25)9-8-16-7-4-10-28-16)11-17-18(23-20)13-24(21(17)26)15-5-2-3-6-15/h4,7,10-11,15H,2-3,5-6,8-9,12-13H2,1H3,(H,22,25)
• InChIKey: MRHCIHUNNPSADM-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-(furan-2-yl)propanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(furan-2-yl)propanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(2-furyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.924134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8056139
• LogD (pH = 7.4): 1.8056157
• Log P: 1.8056159
• 摩尔折射率: 103.7802 cm^3
• 极化性: 39.445038 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7