N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 358259
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1ccncc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc2c1cccc2)CCc1ccncc1
• InChI: InChI=1S/C23H23N3O2/c27-22(9-8-17-10-12-24-13-11-17)25-20-14-23(28)26(16-20)15-19-6-3-5-18-4-1-2-7-21(18)19/h1-7,10-13,20H,8-9,14-16H2,(H,25,27)
• InChIKey: SBNDWPUNCGDHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3-(pyridin-4-yl)propanamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.504604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0956557
• LogD (pH = 7.4): 2.2104805
• Log P: 2.2122214
• 摩尔折射率: 107.6922 cm^3
• 极化性: 42.96313 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: 3.04
• LOG S: -3.91
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6