N-[(3S,4R)-1-(6-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 769119
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)NC(=O)C)c(=O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1c[nH]c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C20H25N3O3/c1-4-5-14-10-23(11-18(14)22-13(3)24)20(26)16-9-21-17-7-6-12(2)8-15(17)19(16)25/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,18-/m1/s1
• InChIKey: ZVWTYQBVBLYSRW-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(6-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(6-methyl-4-oxo-1H-quinoline-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(6-methyl-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.058563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0283785
• LogD (pH = 7.4): 1.9480593
• Log P: 2.0295296
• 摩尔折射率: 101.3284 cm^3
• 极化性: 37.947403 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.45
• LOG S: -3.88
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4