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

• ChemBase编号: 528431
• 分子式: C18H25FN6
• 平均质量: 344.4297032
• 单一同位素质量: 344.21247305
• SMILES: n1nn(cn1)CCCN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CCCn1cnnn1
• InChI: InChI=1S/C18H25FN6/c19-17-5-2-15(3-6-17)10-23-11-16-4-7-18(13-23)24(12-16)8-1-9-25-14-20-21-22-25/h2-3,5-6,14,16,18H,1,4,7-13H2/t16-,18+/m0/s1
• InChIKey: XNTYOWQJWGSQFN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[3-(1H-tetrazol-1-yl)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): -1.7335731
• LogD (pH = 7.4): -0.37611842
• Log P: 1.7156967
• 摩尔折射率: 109.1196 cm^3
• 极化性: 36.42221 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.29
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6