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

• ChemBase编号: 641443
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CC)C)OC)C1CCCC1
• Canonical SMILES: CCC(NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C18H27N3O2/c1-4-12(2)19-10-13-9-15-16(20-17(13)23-3)11-21(18(15)22)14-7-5-6-8-14/h9,12,14,19H,4-8,10-11H2,1-3H3
• InChIKey: LECWZIXMONOCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(butan-2-yl)amino]methyl}-6-cyclopentyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-2-methoxy-3-[(sec-butylamino)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-[(sec-butylamino)methyl]-6-cyclopentyl-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): -0.25691608
• LogD (pH = 7.4): 1.4231863
• Log P: 2.5320075
• 摩尔折射率: 90.9346 cm^3
• 极化性: 35.10319 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6