1-{1-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 766732
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCN2CCC(N3C(=O)CCC3)CC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C21H29N3O2/c25-20-8-4-12-23(20)18-9-14-22(15-10-18)16-11-21(26)24-13-3-6-17-5-1-2-7-19(17)24/h1-2,5,7,18H,3-4,6,8-16H2
• InChIKey: BIVNAOGWNNRYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.848633
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8404158
• LogD (pH = 7.4): -0.12845388
• Log P: 1.168694
• 摩尔折射率: 102.6935 cm^3
• 极化性: 39.69334 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4