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

• ChemBase编号: 488073
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCCn1nnnc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CCCn1cnnn1
• InChI: InChI=1S/C14H24N6O2/c1-22-8-7-20-13-4-3-12(14(20)21)9-18(10-13)5-2-6-19-11-15-16-17-19/h11-13H,2-10H2,1H3/t12-,13+/m0/s1
• InChIKey: AXWROMLXBALPGF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[3-(1H-tetrazol-1-yl)propyl]-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): -4.1761894
• LogD (pH = 7.4): -2.7346153
• Log P: -0.8579898
• 摩尔折射率: 95.0073 cm^3
• 极化性: 31.290438 Å^3
• 极化表面积: 76.38 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: -0.24
• LOG S: -2.55
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7