(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 662121
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1cc(c(cc1)OC)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccc(c(c1)C)OC)N)CC
• InChI: InChI=1S/C19H29N3O3/c1-5-21(6-2)19(24)16-11-15(20)12-22(16)18(23)10-14-7-8-17(25-4)13(3)9-14/h7-9,15-16H,5-6,10-12,20H2,1-4H3/t15-,16-/m0/s1
• InChIKey: PCILSPFGSPJYCV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(4-methoxy-3-methylphenyl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 19.406725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1373737
• LogD (pH = 7.4): -0.93557656
• Log P: 0.8023368
• 摩尔折射率: 97.9447 cm^3
• 极化性: 38.083397 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.64
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6