(1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[2-(naphthalen-1-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 607613
• 分子式: C25H24N2O3
• 平均质量: 400.46966
• 单一同位素质量: 400.17869264
• SMILES: N1(C(=O)[C@H]2N(C(=O)Cc3c4c(ccc3)cccc4)C[C@@H]1C2)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C25H24N2O3/c1-16-10-11-23(30-2)21(12-16)27-19-14-22(25(27)29)26(15-19)24(28)13-18-8-5-7-17-6-3-4-9-20(17)18/h3-12,19,22H,13-15H2,1-2H3/t19-,22-/m0/s1
• InChIKey: FHALEXOBIOMDRB-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[2-(naphthalen-1-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[2-(naphthalen-1-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-methoxy-5-methylphenyl)-5-(1-naphthylacetyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.1195545
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.361615
• LogD (pH = 7.4): 3.361615
• Log P: 3.361615
• 摩尔折射率: 114.7565 cm^3
• 极化性: 45.55604 Å^3
• 极化表面积: 49.85 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: 4.94
• LOG S: -4.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3