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

• ChemBase编号: 349964
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCCC)OC)C1CCCC1
• Canonical SMILES: CCCCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-3-4-9-17(23)20-11-13-10-15-16(21-18(13)25-2)12-22(19(15)24)14-7-5-6-8-14/h10,14H,3-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: HWKLAOJIRNRKMQ-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)pentanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)pentanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]pentanamide

理论计算性质

JChem

• Acid pKa: 13.967513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2120392
• LogD (pH = 7.4): 2.2120411
• Log P: 2.2120414
• 摩尔折射率: 95.7413 cm^3
• 极化性: 36.64678 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: 1.84
• LOG S: -3.29
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7