N-(2,4-dimethoxyphenyl)-3-{1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 352053
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC)[C@H]1NC(=O)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C21H29N3O5/c1-28-15-4-5-16(18(13-15)29-2)22-19(25)7-3-14-9-11-24(12-10-14)21(27)17-6-8-20(26)23-17/h4-5,13-14,17H,3,6-12H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1
• InChIKey: OXXJUIQFSGNADR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-{1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-{1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl}propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[1-(5-oxo-L-prolyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.430437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57597953
• LogD (pH = 7.4): 0.575944
• Log P: 0.57597995
• 摩尔折射率: 108.4651 cm^3
• 极化性: 41.516605 Å^3
• 极化表面积: 96.97 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: 2
• Log P: -0.76
• LOG S: -2.8
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7