(2S,4S)-N,1-diethyl-4-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 376578
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N[C@H]1C[C@H](N(C1)CC)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H25N5O3/c1-3-20-18(26)16-9-14(11-23(16)4-2)22-17(25)12-24-19(27)15-8-6-5-7-13(15)10-21-24/h5-8,10,14,16H,3-4,9,11-12H2,1-2H3,(H,20,26)(H,22,25)/t14-,16-/m0/s1
• InChIKey: KDOZZJCWCKSROD-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,1-diethyl-4-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,1-diethyl-4-[2-(1-oxophthalazin-2-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N,1-diethyl-4-{[(1-oxophthalazin-2(1H)-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.735255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6899815
• LogD (pH = 7.4): -0.27414188
• Log P: -0.1045829
• 摩尔折射率: 102.5094 cm^3
• 极化性: 38.495514 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.66
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6