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

• ChemBase编号: 352784
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H29N5O/c1-13(2)8-9-22-10-15-4-5-16(22)12-23(11-15)18(24)7-6-17-19-14(3)20-21-17/h8,15-16H,4-7,9-12H2,1-3H3,(H,19,20,21)/t15-,16-/m1/s1
• InChIKey: WFAIXMWOQXBUIH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-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: 9.224372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3468204
• LogD (pH = 7.4): 0.42441845
• Log P: 1.220159
• 摩尔折射率: 97.4832 cm^3
• 极化性: 36.676136 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: 1.86
• LOG S: -3.21
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5