N'1-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 632869
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(CC1)(C(=O)NCc1cc2C(=O)N(Cc2nc1OC)C1CCCC1)C(=O)N
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1(CC1)C(=O)N)C1CCCC1
• InChI: InChI=1S/C19H24N4O4/c1-27-15-11(9-21-18(26)19(6-7-19)17(20)25)8-13-14(22-15)10-23(16(13)24)12-4-2-3-5-12/h8,12H,2-7,9-10H2,1H3,(H2,20,25)(H,21,26)
• InChIKey: AZRDRGSXKPRZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.880848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34292674
• LogD (pH = 7.4): 0.34292853
• Log P: 0.34292868
• 摩尔折射率: 97.352 cm^3
• 极化性: 37.19464 Å^3
• 极化表面积: 114.62 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: -1.17
• LOG S: -2.23
• 极化表面积: 114.62 Å^2
• 可自由旋转的化学键: 6