N-benzyl-2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 615912
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1([C@H]2CN(CC(=O)NCc3ccccc3)C[C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C)NCc1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-17(2)10-11-24-14-19-8-9-20(24)15-23(13-19)16-21(25)22-12-18-6-4-3-5-7-18/h3-7,10,19-20H,8-9,11-16H2,1-2H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: JOUZPMXHWLXJLK-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N-benzyl-2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N-benzyl-2-[(1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.497322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6162405
• LogD (pH = 7.4): 1.0629854
• Log P: 2.5878112
• 摩尔折射率: 104.3939 cm^3
• 极化性: 40.538918 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.69
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6