1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 565693
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-15-21-19(23-22-15)9-10-20(26)25-13-17-7-8-18(14-25)24(12-17)11-16-5-3-2-4-6-16/h2-6,17-18H,7-14H2,1H3,(H,21,22,23)/t17-,18-/m1/s1
• InChIKey: GRIWESJYIGXIFQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.239826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0257795
• LogD (pH = 7.4): 0.73549324
• Log P: 1.5812551
• 摩尔折射率: 102.9776 cm^3
• 极化性: 39.141567 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5