(2S,4S)-N,N-diethyl-1-(2-methoxyacetyl)-4-[2-(3-methyl-1H-pyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 412649
• 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)Cn1nc(cc1)C)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C18H29N5O4/c1-5-21(6-2)18(26)15-9-14(10-23(15)17(25)12-27-4)19-16(24)11-22-8-7-13(3)20-22/h7-8,14-15H,5-6,9-12H2,1-4H3,(H,19,24)/t14-,15-/m0/s1
• InChIKey: JKXFCIDOUVSZCE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-1-(2-methoxyacetyl)-4-[2-(3-methyl-1H-pyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-1-(2-methoxyacetyl)-4-[2-(3-methylpyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-1-(methoxyacetyl)-4-{[(3-methyl-1H-pyrazol-1-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.060227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5101088
• LogD (pH = 7.4): -1.5092342
• Log P: -1.509223
• 摩尔折射率: 110.6094 cm^3
• 极化性: 38.35702 Å^3
• 极化表面积: 96.77 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: 1
• Log P: -0.91
• LOG S: -2.5
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8