(2S,4S)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-ethoxyacetamido)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 659346
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COCC)Cc1cnc(nc1)N(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cnc(nc1)N(C)C)NC(=O)COCC
• InChI: InChI=1S/C18H30N6O3/c1-5-19-17(26)15-7-14(22-16(25)12-27-6-2)11-24(15)10-13-8-20-18(21-9-13)23(3)4/h8-9,14-15H,5-7,10-12H2,1-4H3,(H,19,26)(H,22,25)/t14-,15-/m0/s1
• InChIKey: NHPVKIUGPVVFFX-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-ethoxyacetamido)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-ethoxyacetamido)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-[(ethoxyacetyl)amino]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.812688
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.052848
• LogD (pH = 7.4): -0.6155388
• Log P: -0.6058058
• 摩尔折射率: 104.0992 cm^3
• 极化性: 39.409534 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.49
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 9