(1R,4S)-1,7,7-trimethyl-4-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 857731
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: [C@@]12(c3nc(nn3c3ccccc3)C(C)C)C(=O)O[C@@](C1(C)C)(CC2)C
• Canonical SMILES: O=C1O[C@]2(C([C@@]1(CC2)c1nc(nn1c1ccccc1)C(C)C)(C)C)C
• InChI: InChI=1S/C20H25N3O2/c1-13(2)15-21-16(23(22-15)14-9-7-6-8-10-14)20-12-11-19(5,18(20,3)4)25-17(20)24/h6-10,13H,11-12H2,1-5H3/t19-,20+/m1/s1
• InChIKey: ZYDHNXWEWNJGNN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-1,7,7-trimethyl-4-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1R,4S)-4-(5-isopropyl-2-phenyl-1,2,4-triazol-3-yl)-1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
• 别名: (1R,4S)-4-(3-isopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7903795
• LogD (pH = 7.4): 4.7903895
• Log P: 4.7903895
• 摩尔折射率: 96.3649 cm^3
• 极化性: 37.844692 Å^3
• 极化表面积: 57.01 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.56
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 3