(2S,4S)-4-amino-N,N-diethyl-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 826580
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)C1=NNC(=O)CC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C1=NNC(=O)CC1)N)CC
• InChI: InChI=1S/C14H23N5O3/c1-3-18(4-2)14(22)11-7-9(15)8-19(11)13(21)10-5-6-12(20)17-16-10/h9,11H,3-8,15H2,1-2H3,(H,17,20)/t9-,11-/m0/s1
• InChIKey: FZWNDWIOWNMFTO-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.643491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.566713
• LogD (pH = 7.4): -3.3645103
• Log P: -1.6271129
• 摩尔折射率: 80.237 cm^3
• 极化性: 31.01934 Å^3
• 极化表面积: 108.1 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: 2
• Log P: -3.36
• LOG S: 0.1
• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 4