(3S,4R)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 744520
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H20FN3O4/c1-11-7-17(24)23(21-12(11)2)10-18(25)22-8-15(16(9-22)19(26)27)13-3-5-14(20)6-4-13/h3-7,15-16H,8-10H2,1-2H3,(H,26,27)/t15-,16+/m0/s1
• InChIKey: QVKNOWCOUNFACJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 极化性: 36.003845 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.9955306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64712375
• LogD (pH = 7.4): -2.2949784
• Log P: 0.8666499
• 摩尔折射率: 95.8013 cm^3

Provided by Chembridge

• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.59