(2S,4S)-1-acetyl-N,N-diethyl-4-(2-hydroxy-4-methylbenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 862904
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2c(cc(cc2)C)O)C1)C(=O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C)NC(=O)c1ccc(cc1O)C)CC
• InChI: InChI=1S/C19H27N3O4/c1-5-21(6-2)19(26)16-10-14(11-22(16)13(4)23)20-18(25)15-8-7-12(3)9-17(15)24/h7-9,14,16,24H,5-6,10-11H2,1-4H3,(H,20,25)/t14-,16-/m0/s1
• InChIKey: PFPGCQIBLPJBHN-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-acetyl-N,N-diethyl-4-(2-hydroxy-4-methylbenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-acetyl-N,N-diethyl-4-(2-hydroxy-4-methylbenzamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-acetyl-N,N-diethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.292109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1444285
• LogD (pH = 7.4): 1.0931296
• Log P: 1.145124
• 摩尔折射率: 98.8548 cm^3
• 极化性: 37.517544 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.24
• LOG S: -2.31
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5