(1S,4R)-4,7,7-trimethyl-3-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 738121
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: [C@]12(OC(=O)[C@@](C1(C)C)(CC2)C)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(C(=O)O1)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C22H25N3O4/c1-20(2)21(3)11-12-22(20,29-19(21)28)18(27)23-13-14-25-17(26)10-9-16(24-25)15-7-5-4-6-8-15/h4-10H,11-14H2,1-3H3,(H,23,27)/t21-,22+/m0/s1
• InChIKey: DGRLTPYGQLZDLF-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-4,7,7-trimethyl-3-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4R)-4,7,7-trimethyl-3-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4R*)-4,7,7-trimethyl-3-oxo-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.892413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.557226
• LogD (pH = 7.4): 2.557226
• Log P: 2.557226
• 摩尔折射率: 107.2673 cm^3
• 极化性: 41.287712 Å^3
• 极化表面积: 88.07 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: 1
• Log P: 1.08
• LOG S: -4.25
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 5