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

• ChemBase编号: 517112
• 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(=O)CCn3nnnc3C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C15H24N6O3/c1-11-16-17-18-21(11)6-5-14(22)19-9-12-3-4-13(10-19)20(15(12)23)7-8-24-2/h12-13H,3-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: XKXGNGMDEGCGLE-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4581246
• LogD (pH = 7.4): -1.4581238
• Log P: -1.4581238
• 摩尔折射率: 98.9631 cm^3
• 极化性: 32.87814 Å^3
• 极化表面积: 93.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: -1.32
• LOG S: -1.84
• 极化表面积: 93.45 Å^2