3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)piperidin-2-one

• ChemBase编号: 842864
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)CC1(C(=O)N(Cc2cc(OC)ccc2)CCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C21H26N4O4/c1-14-22-18-12-24(11-17(18)19(26)23-14)13-21(28)7-4-8-25(20(21)27)10-15-5-3-6-16(9-15)29-2/h3,5-6,9,28H,4,7-8,10-13H2,1-2H3,(H,22,23,26)
• InChIKey: DRSIAMMQBHMKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({2-methyl-4-oxo-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)piperidin-2-one
• 别名: 6-{[3-hydroxy-1-(3-methoxybenzyl)-2-oxopiperidin-3-yl]methyl}-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.192931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.795451
• LogD (pH = 7.4): -0.4647301
• Log P: -0.32301393
• 摩尔折射率: 108.6291 cm^3
• 极化性: 41.51783 Å^3
• 极化表面积: 94.47 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.08
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 5