6-cyclopentyl-2-methoxy-3-{[(pentan-3-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 517509
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CC)CC)OC)C1CCCC1
• Canonical SMILES: CCC(NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)CC
• InChI: InChI=1S/C19H29N3O2/c1-4-14(5-2)20-11-13-10-16-17(21-18(13)24-3)12-22(19(16)23)15-8-6-7-9-15/h10,14-15,20H,4-9,11-12H2,1-3H3
• InChIKey: SYSQQOUBEOXBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-methoxy-3-{[(pentan-3-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-2-methoxy-3-[(pentan-3-ylamino)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-{[(1-ethylpropyl)amino]methyl}-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.997792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16303205
• LogD (pH = 7.4): 1.787471
• Log P: 3.0545297
• 摩尔折射率: 95.4586 cm^3
• 极化性: 36.94392 Å^3
• 极化表面积: 54.46 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: 2.96
• LOG S: -4.14
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7