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

• ChemBase编号: 621652
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H24N6/c1-2-10-21-11-14-8-9-16(21)13-22(12-14)17-18-19-20-23(17)15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3/t14-,16-/m1/s1
• InChIKey: MTJPYKMMYQBGQM-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13528627
• LogD (pH = 7.4): 1.4238226
• Log P: 3.0995002
• 摩尔折射率: 94.0389 cm^3
• 极化性: 35.275787 Å^3
• 极化表面积: 50.08 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: 2.71
• LOG S: -2.79
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4