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

• ChemBase编号: 783522
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)[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)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H28N6O2/c1-12-18-15(20-19-12)6-7-16(24)23-9-13-4-5-14(23)10-22(8-13)11-17(25)21(2)3/h13-14H,4-11H2,1-3H3,(H,18,19,20)/t13-,14+/m0/s1
• InChIKey: JMSCCOYMVIRNNW-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.141547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5755057
• LogD (pH = 7.4): -0.93721884
• Log P: -0.72151726
• 摩尔折射率: 96.0652 cm^3
• 极化性: 36.325443 Å^3
• 极化表面积: 85.43 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.52
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5