(1S,5R)-1,3,3-trimethyl-6-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 670545
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H28N4O/c1-23(2)11-19-12-24(3,15-23)16-28(19)22(29)21-14-27(26-25-21)13-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,14,19H,11-13,15-16H2,1-3H3/t19-,24-/m1/s1
• InChIKey: BUCGCIRPOIUMLB-NTKDMRAZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6292315
• LogD (pH = 7.4): 4.6292315
• Log P: 4.6292315
• 摩尔折射率: 125.456 cm^3
• 极化性: 44.93385 Å^3
• 极化表面积: 51.02 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: 4.4
• LOG S: -5.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3