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

• ChemBase编号: 599139
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(CC(=O)NCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)NCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c25-20(22-11-16-5-2-1-3-6-16)15-23-12-17-9-10-19(23)14-24(13-17)21(26)18-7-4-8-18/h1-3,5-6,17-19H,4,7-15H2,(H,22,25)/t17-,19-/m1/s1
• InChIKey: WEPPTCKAGUPUBE-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.432955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21046159
• LogD (pH = 7.4): 1.5443264
• Log P: 1.6778243
• 摩尔折射率: 101.5471 cm^3
• 极化性: 39.705627 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5