N-methyl-N-{1-[2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 566015
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(CC(=O)N2CC(N(C(=O)C)C)CC2)C(=O)CCc2c1cccc2
• Canonical SMILES: CC(=O)N(C1CCN(C1)C(=O)CN1C(=O)CCc2c1cccc2)C
• InChI: InChI=1S/C18H23N3O3/c1-13(22)19(2)15-9-10-20(11-15)18(24)12-21-16-6-4-3-5-14(16)7-8-17(21)23/h3-6,15H,7-12H2,1-2H3
• InChIKey: VLBYWFWVCPDTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-methyl-N-{1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]pyrrolidin-3-yl}acetamide
• 别名: N-methyl-N-{1-[(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.268715
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3071816
• LogD (pH = 7.4): -0.30718154
• Log P: -0.30718154
• 摩尔折射率: 89.8589 cm^3
• 极化性: 34.600563 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.13
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3