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

• ChemBase编号: 679107
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: N1(C(=O)Cn2nnnc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cn1cnnn1
• InChI: InChI=1S/C15H24N6O/c22-15(10-21-11-16-17-18-21)20-8-13-4-5-14(9-20)19(7-13)6-12-2-1-3-12/h11-14H,1-10H2/t13-,14-/m1/s1
• InChIKey: DTVISKILIKLLGF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(1H-tetrazol-1-ylacetyl)-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): -3.2305968
• LogD (pH = 7.4): -1.8400263
• Log P: 0.1134562
• 摩尔折射率: 95.6493 cm^3
• 极化性: 31.75616 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.22
• LOG S: -2.46
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4