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

• ChemBase编号: 852703
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1([C@@]23C(=O)O[C@@](C2(C)C)(CC3)C)n(nc(n1)C(C)C)c1c(cncc1)C
• Canonical SMILES: O=C1O[C@]2(C([C@@]1(CC2)c1nc(nn1c1ccncc1C)C(C)C)(C)C)C
• InChI: InChI=1S/C20H26N4O2/c1-12(2)15-22-16(24(23-15)14-7-10-21-11-13(14)3)20-9-8-19(6,18(20,4)5)26-17(20)25/h7,10-12H,8-9H2,1-6H3/t19-,20+/m1/s1
• InChIKey: CTGLAQQDECWNNW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-1,7,7-trimethyl-4-[1-(3-methylpyridin-4-yl)-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-(3-methylpyridin-4-yl)-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-(3-methylpyridin-4-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0648556
• LogD (pH = 7.4): 3.6267362
• Log P: 4.0564294
• 摩尔折射率: 99.2492 cm^3
• 极化性: 38.711315 Å^3
• 极化表面积: 69.9 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: 0
• Log P: 2.49
• LOG S: -3.91
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 3