(1R,5R)-3-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 686970
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-2-10-22-11-15-8-9-17(22)13-23(12-15)19(25)18-14-24(21-20-18)16-6-4-3-5-7-16/h3-7,14-15,17H,2,8-13H2,1H3/t15-,17-/m1/s1
• InChIKey: ZIQRASNXNIEDRM-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(1-phenyl-1,2,3-triazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3323075
• LogD (pH = 7.4): 1.3865384
• Log P: 2.6585674
• 摩尔折射率: 98.4206 cm^3
• 极化性: 37.853336 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.2
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4