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

• ChemBase编号: 703683
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(O)CC)OC)C1CCCC1
• Canonical SMILES: CCC(C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)O
• InChI: InChI=1S/C18H25N3O4/c1-3-15(22)16(23)19-9-11-8-13-14(20-17(11)25-2)10-21(18(13)24)12-6-4-5-7-12/h8,12,15,22H,3-7,9-10H2,1-2H3,(H,19,23)
• InChIKey: BUDQATBFXPTVQP-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-hydroxybutanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-hydroxybutanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-hydroxybutanamide

理论计算性质

JChem

• Acid pKa: 12.962652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8964048
• LogD (pH = 7.4): 0.8964056
• Log P: 0.89640677
• 摩尔折射率: 92.6325 cm^3
• 极化性: 35.463352 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.53
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6