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

• ChemBase编号: 705545
• 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)CC1CCC1
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)NCc1ccccc1
• InChI: InChI=1S/C21H31N3O/c25-21(22-11-17-5-2-1-3-6-17)16-23-12-19-9-10-20(15-23)24(14-19)13-18-7-4-8-18/h1-3,5-6,18-20H,4,7-16H2,(H,22,25)/t19-,20+/m0/s1
• InChIKey: BXLJFHLFZSHUMP-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.621337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0246327
• LogD (pH = 7.4): 0.10174594
• Log P: 2.451711
• 摩尔折射率: 101.8187 cm^3
• 极化性: 40.039993 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: 3.15
• LOG S: -4.38
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6