(1S,4R)-2-[(4-methylnaphthalen-1-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 832759
• 分子式: C18H19NO
• 平均质量: 265.34956
• 单一同位素质量: 265.14666423
• SMILES: N1(C(=O)[C@H]2C[C@@H]1CC2)Cc1c2c(c(cc1)C)cccc2
• Canonical SMILES: O=C1[C@@H]2CC[C@H](N1Cc1ccc(c3c1cccc3)C)C2
• InChI: InChI=1S/C18H19NO/c1-12-6-7-14(17-5-3-2-4-16(12)17)11-19-15-9-8-13(10-15)18(19)20/h2-7,13,15H,8-11H2,1H3/t13-,15+/m1/s1
• InChIKey: LTEOFBRWRWKXDT-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-[(4-methylnaphthalen-1-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4R)-2-[(4-methylnaphthalen-1-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
• 别名: (1S,4R)-2-[(4-methyl-1-naphthyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4452271
• LogD (pH = 7.4): 3.4452271
• Log P: 3.4452271
• 摩尔折射率: 80.3727 cm^3
• 极化性: 32.29832 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.0
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2