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

• ChemBase编号: 765443
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCC(=O)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCC(=O)N)C1CCCC1
• InChI: InChI=1S/C18H24N4O4/c1-26-17-11(9-20-16(24)7-6-15(19)23)8-13-14(21-17)10-22(18(13)25)12-4-2-3-5-12/h8,12H,2-7,9-10H2,1H3,(H2,19,23)(H,20,24)
• InChIKey: XLOITJLFHPMDNX-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)butanediamide
• IUPAC传统名: N'-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)succinamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.925621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35971367
• LogD (pH = 7.4): -0.35971183
• Log P: -0.35971168
• 摩尔折射率: 94.6279 cm^3
• 极化性: 36.078377 Å^3
• 极化表面积: 114.62 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: 2
• Log P: -0.97
• LOG S: -2.31
• 极化表面积: 114.62 Å^2
• 可自由旋转的化学键: 7