(1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[(2E)-2-methylbut-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 645764
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C/C(=C/C)/C)c1c(ccc(c1)C)OC
• Canonical SMILES: C/C=C(/CN1C[C@@H]2C[C@H]1C(=O)N2c1cc(C)ccc1OC)\C
• InChI: InChI=1S/C18H24N2O2/c1-5-12(2)10-19-11-14-9-16(19)18(21)20(14)15-8-13(3)6-7-17(15)22-4/h5-8,14,16H,9-11H2,1-4H3/b12-5+/t14-,16-/m0/s1
• InChIKey: ZWRNSCNSOQECHU-POTHROJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[(2E)-2-methylbut-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[(2E)-2-methylbut-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-methoxy-5-methylphenyl)-5-[(2E)-2-methyl-2-buten-1-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.346224
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8259087
• LogD (pH = 7.4): 2.6403742
• Log P: 2.6721501
• 摩尔折射率: 88.4314 cm^3
• 极化性: 34.0507 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: 4.18
• LOG S: -2.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3