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

• ChemBase编号: 391636
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H23N3O2/c1-15-7-9-17(10-8-15)20-13-26(14-22(20)25-16(2)27)23(28)19-11-18-5-3-4-6-21(18)24-12-19/h3-12,20,22H,13-14H2,1-2H3,(H,25,27)/t20-,22+/m0/s1
• InChIKey: QFEOQSNUJZQMSW-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(3-quinolinylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.514152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5241592
• LogD (pH = 7.4): 2.5254896
• Log P: 2.5255065
• 摩尔折射率: 108.3639 cm^3
• 极化性: 42.67991 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.53
• LOG S: -4.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3