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

• ChemBase编号: 447859
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: N1(c2nc(cnn2)c2ccccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: CC1(C)C[C@@H]2C[C@@](C1)(C)CN2c1nncc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N4/c1-18(2)9-15-10-19(3,12-18)13-23(15)17-21-16(11-20-22-17)14-7-5-4-6-8-14/h4-8,11,15H,9-10,12-13H2,1-3H3/t15-,19-/m1/s1
• InChIKey: DXXKDCDRIZRGHP-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.100987
• LogD (pH = 7.4): 4.101079
• Log P: 4.10108
• 摩尔折射率: 94.2994 cm^3
• 极化性: 36.74606 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.57
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2