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

• ChemBase编号: 566393
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc(F)ccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cccc(c1)F)C1CCCC1
• InChI: InChI=1S/C21H22FN3O3/c1-28-20-14(11-23-19(26)13-5-4-6-15(22)9-13)10-17-18(24-20)12-25(21(17)27)16-7-2-3-8-16/h4-6,9-10,16H,2-3,7-8,11-12H2,1H3,(H,23,26)
• InChIKey: MDLAZNCRJHPZQZ-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-fluorobenzamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-fluorobenzamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.7645035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6192424
• LogD (pH = 7.4): 2.6192443
• Log P: 2.6192446
• 摩尔折射率: 102.7993 cm^3
• 极化性: 38.356724 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.34
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5