2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 379418
• 分子式: C17H22FN7O
• 平均质量: 359.4012832
• 单一同位素质量: 359.18698658
• SMILES: n1(c(nnn1)N)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C17H22FN7O/c18-14-4-1-12(2-5-14)7-23-8-13-3-6-15(10-23)24(9-13)16(26)11-25-17(19)20-21-22-25/h1-2,4-5,13,15H,3,6-11H2,(H2,19,20,22)/t13-,15+/m0/s1
• InChIKey: STSNFJQSGUVEFP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.2892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8185141
• LogD (pH = 7.4): -0.0591661
• Log P: 0.6108094
• 摩尔折射率: 108.109 cm^3
• 极化性: 35.549908 Å^3
• 极化表面积: 93.17 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: 0.58
• LOG S: -2.32
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4