N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 421940
• 分子式: C15H23N7O3
• 平均质量: 349.38822
• 单一同位素质量: 349.18623763
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nnnc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C15H23N7O3/c1-19(2)14(24)9-22-12-4-3-11(15(22)25)7-20(8-12)13(23)5-6-21-10-16-17-18-21/h10-12H,3-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: JBEYPYWQWCCTLM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[3-(1H-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4158204
• LogD (pH = 7.4): -2.4158201
• Log P: -2.4158201
• 摩尔折射率: 101.1791 cm^3
• 极化性: 33.510345 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.71
• LOG S: -1.6
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5