(1S,6R)-9-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 640443
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)nnn(c1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C18H23N5O2/c1-25-16-6-2-13(3-7-16)11-22-12-17(20-21-22)18(24)23-14-4-5-15(23)10-19-9-8-14/h2-3,6-7,12,14-15,19H,4-5,8-11H2,1H3/t14-,15+/m1/s1
• InChIKey: UMYDMPQZSFKHSB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6068121
• LogD (pH = 7.4): -0.009301082
• Log P: 1.3202376
• 摩尔折射率: 105.3962 cm^3
• 极化性: 35.950676 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.82
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4