(2S,4R)-N,N-diethyl-4-[2-(propan-2-yloxy)acetamido]-1-(1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 372660
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)COC(C)C)C(=O)c1n[nH]cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cc[nH]n1)NC(=O)COC(C)C)CC
• InChI: InChI=1S/C18H29N5O4/c1-5-22(6-2)18(26)15-9-13(20-16(24)11-27-12(3)4)10-23(15)17(25)14-7-8-19-21-14/h7-8,12-13,15H,5-6,9-11H2,1-4H3,(H,19,21)(H,20,24)/t13-,15+/m1/s1
• InChIKey: IDMPCMIOTWPSFA-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-[2-(propan-2-yloxy)acetamido]-1-(1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(2-isopropoxyacetamido)-1-(1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-[(isopropoxyacetyl)amino]-1-(1H-pyrazol-3-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.251898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42544577
• LogD (pH = 7.4): -0.42604214
• Log P: -0.42543632
• 摩尔折射率: 100.7689 cm^3
• 极化性: 38.236675 Å^3
• 极化表面积: 107.63 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: 2
• Log P: -2.14
• LOG S: -1.45
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 8