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

• ChemBase编号: 336528
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCSC)OC)C1CCCC1
• Canonical SMILES: CSCCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C18H25N3O3S/c1-24-17-12(10-19-16(22)7-8-25-2)9-14-15(20-17)11-21(18(14)23)13-5-3-4-6-13/h9,13H,3-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: RINSKFZYROBYEO-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-(methylsulfanyl)propanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(methylsulfanyl)propanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 13.961107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6805094
• LogD (pH = 7.4): 1.6805114
• Log P: 1.6805115
• 摩尔折射率: 98.9936 cm^3
• 极化性: 37.875942 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: 1.11
• LOG S: -2.8
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7