(2S,4R)-4-amino-N-methyl-1-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 743738
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)Cn1nc(C)c2c(c1=O)cccc2)N
• InChI: InChI=1S/C17H21N5O3/c1-10-12-5-3-4-6-13(12)17(25)22(20-10)9-15(23)21-8-11(18)7-14(21)16(24)19-2/h3-6,11,14H,7-9,18H2,1-2H3,(H,19,24)/t11-,14+/m1/s1
• InChIKey: CQEWPAQOGUUJMZ-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.907507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5047135
• LogD (pH = 7.4): -3.3029048
• Log P: -1.5650059
• 摩尔折射率: 91.6584 cm^3
• 极化性: 34.827896 Å^3
• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.72
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3