(2S,4R)-4-[3-(dimethylamino)benzamido]-N-ethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 485531
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(N(C)C)ccc2)C1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H28N4O4/c1-4-20-19(27)16-11-14(12-23(16)17(25)8-9-24)21-18(26)13-6-5-7-15(10-13)22(2)3/h5-7,10,14,16,24H,4,8-9,11-12H2,1-3H3,(H,20,27)(H,21,26)/t14-,16+/m1/s1
• InChIKey: AQKNGYUIJXXEJC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[3-(dimethylamino)benzamido]-N-ethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[3-(dimethylamino)benzamido]-N-ethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[3-(dimethylamino)benzoyl]amino}-N-ethyl-1-(3-hydroxypropanoyl)-L-prolinamide

理论计算性质

JChem

• 摩尔折射率: 103.0176 cm^3
• 极化性: 38.760296 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.802427
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.77488345
• LogD (pH = 7.4): -0.7675025
• Log P: -0.76740754

Provided by Chembridge

• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.87