(2S,4S)-4-[2-(dimethylamino)acetamido]-1-(4,6-dimethylpyridine-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 745887
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)c2c(cc(nc2)C)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CN(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnc(cc1C)C)NC(=O)CN(C)C
• InChI: InChI=1S/C19H29N5O3/c1-6-20-18(26)16-8-14(22-17(25)11-23(4)5)10-24(16)19(27)15-9-21-13(3)7-12(15)2/h7,9,14,16H,6,8,10-11H2,1-5H3,(H,20,26)(H,22,25)/t14-,16-/m0/s1
• InChIKey: INYBCKAJURUJEO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(dimethylamino)acetamido]-1-(4,6-dimethylpyridine-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(dimethylamino)acetamido]-1-(4,6-dimethylpyridine-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(N,N-dimethylglycyl)amino]-1-[(4,6-dimethylpyridin-3-yl)carbonyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.874071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1917582
• LogD (pH = 7.4): -1.3350893
• Log P: -0.9765985
• 摩尔折射率: 103.0922 cm^3
• 极化性: 39.300385 Å^3
• 极化表面积: 94.64 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: 5
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.77
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6