(3S,4S)-4-cyclopropyl-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 416678
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1n[nH]c(=O)cc1)C1CC1)C(=O)O
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H19N3O4/c19-13-5-3-10(16-17-13)4-6-14(20)18-7-11(9-1-2-9)12(8-18)15(21)22/h3,5,9,11-12H,1-2,4,6-8H2,(H,17,19)(H,21,22)/t11-,12+/m0/s1
• InChIKey: WOAZQKMGXCHTAG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2336054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.701283
• LogD (pH = 7.4): -3.4249592
• Log P: -0.41434124
• 摩尔折射率: 78.3922 cm^3
• 极化性: 29.696356 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.32
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 5