1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}piperidin-2-one

• ChemBase编号: 555582
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1Cc2n(ccc2)CC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCn2c(C1)ccc2
• InChI: InChI=1S/C22H29N3O4/c1-28-19-8-3-6-17(20(19)29-2)14-25-11-5-9-22(27,21(25)26)16-23-12-13-24-10-4-7-18(24)15-23/h3-4,6-8,10,27H,5,9,11-16H2,1-2H3
• InChIKey: GXESMIAODFHLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}piperidin-2-one
• 别名: 3-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-1-(2,3-dimethoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4404335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60326344
• LogD (pH = 7.4): 1.0761366
• Log P: 1.497812
• 摩尔折射率: 110.9472 cm^3
• 极化性: 42.901672 Å^3
• 极化表面积: 67.17 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: 1
• Log P: 2.62
• LOG S: -4.35
• 极化表面积: 67.17 Å^2
• 可自由旋转的化学键: 6