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

• ChemBase编号: 340286
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1nn(c(n1)C)CCC(=O)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CCn1nnnc1C
• InChI: InChI=1S/C17H26N8O/c1-12-16(19-11-18-12)10-23-7-14-3-4-15(9-23)24(8-14)17(26)5-6-25-13(2)20-21-22-25/h11,14-15H,3-10H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: ITRHBVJAQOAHDL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5318897
• LogD (pH = 7.4): -1.7078121
• Log P: -1.0942379
• 摩尔折射率: 110.2828 cm^3
• 极化性: 36.909847 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.46
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5