(2S,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-N-ethyl-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide

• ChemBase编号: 780770
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2(CC2)C)C1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(nc1)N(C)C)NC(=O)C1(C)CC1
• InChI: InChI=1S/C20H31N5O2/c1-5-21-18(26)16-10-15(23-19(27)20(2)8-9-20)13-25(16)12-14-6-7-17(22-11-14)24(3)4/h6-7,11,15-16H,5,8-10,12-13H2,1-4H3,(H,21,26)(H,23,27)/t15-,16-/m0/s1
• InChIKey: XISWQIHWOWZSDP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-N-ethyl-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-N-ethyl-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-N-ethyl-4-{[(1-methylcyclopropyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.917423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27050164
• LogD (pH = 7.4): 1.1370572
• Log P: 1.1688278
• 摩尔折射率: 106.3437 cm^3
• 极化性: 40.681168 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.21
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7