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

• ChemBase编号: 617773
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)Cc2nc(n[nH]2)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1n[nH]c(n1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-16-22-20(24-23-16)12-21(27)26-14-18-9-10-19(26)15-25(13-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3,(H,22,23,24)/t18-,19+/m0/s1
• InChIKey: HMYWSZWNUNARQH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.619926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6899809
• LogD (pH = 7.4): 0.8539123
• Log P: 1.8616955
• 摩尔折射率: 107.7844 cm^3
• 极化性: 40.908768 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.91
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6