N,N-dimethyl-2-[(1S,5R)-6-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 491995
• 分子式: C14H23N7O2
• 平均质量: 321.37812
• 单一同位素质量: 321.19132301
• SMILES: N1(C(=O)Cn2nnnc2)[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)Cn1cnnn1
• InChI: InChI=1S/C14H23N7O2/c1-18(2)13(22)8-19-5-11-3-4-12(7-19)21(6-11)14(23)9-20-10-15-16-17-20/h10-12H,3-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: RCUMVXUNQNNYSN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-6-(1H-tetrazol-1-ylacetyl)-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): -3.9177356
• LogD (pH = 7.4): -2.3099036
• Log P: -1.9932969
• 摩尔折射率: 96.8065 cm^3
• 极化性: 31.915169 Å^3
• 极化表面积: 87.46 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: 6
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.08
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4