(2S,4R)-4-amino-N-methyl-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 720952
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)CCC)cc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C22H27N3O2/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)22(27)25-14-19(23)13-20(25)21(26)24-2/h5-12,19-20H,3-4,13-14,23H2,1-2H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: QKDKBKIWPAJKIQ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(4'-propylbiphenyl-4-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.45324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36072752
• LogD (pH = 7.4): 0.84133536
• Log P: 2.5789135
• 摩尔折射率: 107.3744 cm^3
• 极化性: 42.62862 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.09
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5