N-[(3S,4R)-4-propyl-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 686752
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H23N3O2/c1-3-5-16-11-22(12-18(16)21-13(2)23)19(24)15-7-8-17-14(10-15)6-4-9-20-17/h4,6-10,16,18H,3,5,11-12H2,1-2H3,(H,21,23)/t16-,18-/m1/s1
• InChIKey: TVMITUMMHSNDFO-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-propyl-1-(quinolin-6-ylcarbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.504577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.754155
• LogD (pH = 7.4): 1.7672486
• Log P: 1.7674185
• 摩尔折射率: 92.4297 cm^3
• 极化性: 36.830387 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.74
• LOG S: -2.21
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4