N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 509696
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1c2NCCCc2ccc1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C18H23N3O2/c22-16-9-12(11-21(16)14-6-7-14)10-20-18(23)15-5-1-3-13-4-2-8-19-17(13)15/h1,3,5,12,14,19H,2,4,6-11H2,(H,20,23)
• InChIKey: PLRYCWDPVWMWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.413879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2513614
• LogD (pH = 7.4): 1.2528379
• Log P: 1.2528567
• 摩尔折射率: 90.5435 cm^3
• 极化性: 33.511456 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4