6-cyclopentyl-2-methoxy-3-{[(1-methoxypropan-2-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 828556
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(COC)C)OC)C1CCCC1
• Canonical SMILES: COCC(NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-12(11-23-2)19-9-13-8-15-16(20-17(13)24-3)10-21(18(15)22)14-6-4-5-7-14/h8,12,14,19H,4-7,9-11H2,1-3H3
• InChIKey: UKQPKNRJNWPPOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57805955
• LogD (pH = 7.4): 1.1159234
• Log P: 1.6057014
• 摩尔折射率: 92.7055 cm^3
• 极化性: 35.807514 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.88
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7