N-benzyl-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxane-2-carboxamide

• ChemBase编号: 412776
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N(C(=O)C1OCCCC1)([C@@H]1C[C@H]2N([C@@H](C1)CC2)C)Cc1ccccc1
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)N(C(=O)C1CCCCO1)Cc1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-22-17-10-11-18(22)14-19(13-17)23(15-16-7-3-2-4-8-16)21(24)20-9-5-6-12-25-20/h2-4,7-8,17-20H,5-6,9-15H2,1H3/t17-,18+,19+,20?
• InChIKey: CWYHZBWLLVRCIQ-PMQUEXKOSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxane-2-carboxamide
• IUPAC传统名: N-benzyl-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxane-2-carboxamide
• 别名: N-benzyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.951775
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67401713
• LogD (pH = 7.4): 0.8604501
• Log P: 2.5818756
• 摩尔折射率: 99.5451 cm^3
• 极化性: 39.192635 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4