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

• ChemBase编号: 447327
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCCC(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCCC(C)C)C1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-14(2)7-6-10-19(25)22-12-15-11-17-18(23-20(15)27-3)13-24(21(17)26)16-8-4-5-9-16/h11,14,16H,4-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: XQSRIQNZYIRDLJ-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)-5-methylhexanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-methylhexanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-methylhexanamide

理论计算性质

JChem

• Acid pKa: 13.974088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.943627
• LogD (pH = 7.4): 2.943629
• Log P: 2.943629
• 摩尔折射率: 104.8909 cm^3
• 极化性: 40.321102 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8