(2S,4R)-4-amino-N,N-diethyl-1-(pyridazine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 368400
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1nnccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cccnn1)N)CC
• InChI: InChI=1S/C14H21N5O2/c1-3-18(4-2)14(21)12-8-10(15)9-19(12)13(20)11-6-5-7-16-17-11/h5-7,10,12H,3-4,8-9,15H2,1-2H3/t10-,12+/m1/s1
• InChIKey: GGRJUXPNUFZHNL-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(pyridazine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(pyridazine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-(pyridazin-3-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.391825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2848067
• LogD (pH = 7.4): -3.0827181
• Log P: -1.3451707
• 摩尔折射率: 79.7233 cm^3
• 极化性: 30.003504 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.43
• LOG S: -0.56
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4