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

• ChemBase编号: 791150
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CCn3nnnc3C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)CCn1nnnc1C
• InChI: InChI=1S/C18H23N7O2/c1-13-20-21-22-25(13)8-6-17(26)24-11-14-4-5-16(24)12-23(10-14)18(27)15-3-2-7-19-9-15/h2-3,7,9,14,16H,4-6,8,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: XZXCICZIRVXSDY-GOEBONIOSA-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-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.89315516
• LogD (pH = 7.4): -0.88827854
• Log P: -0.8882159
• 摩尔折射率: 111.0312 cm^3
• 极化性: 36.93166 Å^3
• 极化表面积: 97.11 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: 6
• 质子供体: 0
• Log P: -1.4
• LOG S: -2.01
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4