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

• ChemBase编号: 370720
• 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)C(SC)C)OC)C1CCCC1
• Canonical SMILES: CSC(C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C18H25N3O3S/c1-11(25-3)16(22)19-9-12-8-14-15(20-17(12)24-2)10-21(18(14)23)13-6-4-5-7-13/h8,11,13H,4-7,9-10H2,1-3H3,(H,19,22)
• InChIKey: DZDMJJVXPMDFOK-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)-2-(methylsulfanyl)propanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(methylsulfanyl)propanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 13.938672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8047051
• LogD (pH = 7.4): 1.8047069
• Log P: 1.804707
• 摩尔折射率: 98.8865 cm^3
• 极化性: 37.879658 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: 1.32
• LOG S: -2.98
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6