(1S,5R)-1,3,3-trimethyl-6-[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 632594
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(c2nc(c3cc(c(c(c3)OC)OC)OC)cnn2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C22H30N4O3/c1-21(2)9-15-10-22(3,12-21)13-26(15)20-24-16(11-23-25-20)14-7-17(27-4)19(29-6)18(8-14)28-5/h7-8,11,15H,9-10,12-13H2,1-6H3/t15-,22-/m1/s1
• InChIKey: GLLXJDQQLAMVIE-IVZQSRNASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6279857
• LogD (pH = 7.4): 3.628065
• Log P: 3.628066
• 摩尔折射率: 113.689 cm^3
• 极化性: 44.260994 Å^3
• 极化表面积: 69.6 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: 6
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.41
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 2