(2S,4S)-4-cyclobutaneamido-N,1-dimethyl-N-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 542890
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)([C@H]1N(C[C@@H](NC(=O)C2CCC2)C1)C)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)N(Cc1cccc2c1nccc2)C)NC(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O2/c1-25-14-18(24-21(27)16-7-4-8-16)12-19(25)22(28)26(2)13-17-9-3-6-15-10-5-11-23-20(15)17/h3,5-6,9-11,16,18-19H,4,7-8,12-14H2,1-2H3,(H,24,27)/t18-,19-/m0/s1
• InChIKey: RQIHYDSYUMANDW-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-N,1-dimethyl-N-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-N,1-dimethyl-N-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(cyclobutylcarbonyl)amino]-N,1-dimethyl-N-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.500184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14727674
• LogD (pH = 7.4): 1.4717926
• Log P: 1.5970759
• 摩尔折射率: 107.9279 cm^3
• 极化性: 43.371597 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.56
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5