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

• ChemBase编号: 830575
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1CC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CC1)C1CCCC1
• InChI: InChI=1S/C18H23N3O3/c1-24-17-12(9-19-16(22)11-6-7-11)8-14-15(20-17)10-21(18(14)23)13-4-2-3-5-13/h8,11,13H,2-7,9-10H2,1H3,(H,19,22)
• InChIKey: MRDXPDBVBOBKDU-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)cyclopropanecarboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.949695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4021624
• LogD (pH = 7.4): 1.4021642
• Log P: 1.4021643
• 摩尔折射率: 89.3116 cm^3
• 极化性: 34.091988 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: 0.61
• LOG S: -2.12
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5