N,N-dimethyl-2-[(1S,5R)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 779460
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C17H23N7O2/c1-21(2)16(25)11-22-8-12-3-4-14(10-22)23(9-12)17(26)13-5-6-24-15(7-13)18-19-20-24/h5-7,12,14H,3-4,8-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: HFXSTEOHMUAZCC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-6-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.836507
• LogD (pH = 7.4): -0.49854845
• Log P: -0.36347643
• 摩尔折射率: 108.5943 cm^3
• 极化性: 35.973152 Å^3
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.41
• LOG S: -1.91
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 3