(2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[2-(propan-2-yloxy)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 652281
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)COC(C)C)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)COC(C)C
• InChI: InChI=1S/C16H27N5O3/c1-4-17-16(23)13-7-12(20-15(22)10-24-11(2)3)8-21(13)9-14-18-5-6-19-14/h5-6,11-13H,4,7-10H2,1-3H3,(H,17,23)(H,18,19)(H,20,22)/t12-,13+/m1/s1
• InChIKey: QSQNHFNYJUHQCJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[2-(propan-2-yloxy)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-(2-isopropoxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[(isopropoxyacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.607652
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7593509
• LogD (pH = 7.4): -1.1244451
• Log P: -1.0978539
• 摩尔折射率: 89.7609 cm^3
• 极化性: 35.03318 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.14
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8