(2S,4S)-4-amino-1-[2-(3,5-dimethoxyphenyl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 705279
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1cc(OC)cc(c1)OC)N)CC
• InChI: InChI=1S/C19H29N3O4/c1-5-21(6-2)19(24)17-10-14(20)12-22(17)18(23)9-13-7-15(25-3)11-16(8-13)26-4/h7-8,11,14,17H,5-6,9-10,12,20H2,1-4H3/t14-,17-/m0/s1
• InChIKey: GFFNHEYSIUONTQ-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(3,5-dimethoxyphenyl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(3,5-dimethoxyphenyl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(3,5-dimethoxyphenyl)acetyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 19.406725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8084664
• LogD (pH = 7.4): -1.6066692
• Log P: 0.13124417
• 摩尔折射率: 99.3667 cm^3
• 极化性: 38.84906 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.18
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7