N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]isoquinoline-5-carboxamide

• ChemBase编号: 649408
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C1(=O)N(CC(C1)NC(=O)c1c2c(cncc2)ccc1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C23H23N3O2/c27-22-14-19(16-26(22)13-5-8-17-6-2-1-3-7-17)25-23(28)21-10-4-9-18-15-24-12-11-20(18)21/h1-4,6-7,9-12,15,19H,5,8,13-14,16H2,(H,25,28)
• InChIKey: DQMPYXDFOZOVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]isoquinoline-5-carboxamide
• IUPAC传统名: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]isoquinoline-5-carboxamide
• 别名: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]isoquinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5053573
• LogD (pH = 7.4): 2.5205195
• Log P: 2.5207171
• 摩尔折射率: 108.3958 cm^3
• 极化性: 42.754574 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.01
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6