(2S,4R)-N-methyl-4-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]-1-propylpyrrolidine-2-carboxamide

• ChemBase编号: 623311
• 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)CCC)C(=O)NC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)NC)NC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H25N5O3/c1-3-8-23-11-14(9-16(23)18(26)20-2)22-17(25)12-24-19(27)15-7-5-4-6-13(15)10-21-24/h4-7,10,14,16H,3,8-9,11-12H2,1-2H3,(H,20,26)(H,22,25)/t14-,16+/m1/s1
• InChIKey: QVPVTACBLVZIIA-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.77187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8154322
• LogD (pH = 7.4): -0.23046184
• Log P: 0.06113154
• 摩尔折射率: 102.2848 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