(1S,5R)-6-(2-methoxyethyl)-3-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 607728
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CCCn1nnnc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C15H24N6O3/c1-24-8-7-21-13-5-4-12(15(21)23)9-19(10-13)14(22)3-2-6-20-11-16-17-18-20/h11-13H,2-10H2,1H3/t12-,13+/m0/s1
• InChIKey: BUILBNXJUMTGGG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[4-(1H-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2925278
• LogD (pH = 7.4): -1.2925273
• Log P: -1.2925273
• 摩尔折射率: 99.2774 cm^3
• 极化性: 32.95334 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.25
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7