(1S,4S)-2-(2,5-dimethoxyphenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 552455
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C1CCN(CC1)CCc1ccccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1[C@H]2C[C@@H](C1=O)N(C2)C1CCN(CC1)CCc1ccccc1)OC
• InChI: InChI=1S/C26H33N3O3/c1-31-22-8-9-25(32-2)23(17-22)29-21-16-24(26(29)30)28(18-21)20-11-14-27(15-12-20)13-10-19-6-4-3-5-7-19/h3-9,17,20-21,24H,10-16,18H2,1-2H3/t21-,24-/m0/s1
• InChIKey: BETDPQDEOHWUKZ-URXFXBBRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2,5-dimethoxyphenyl)-5-[1-(2-phenylethyl)-4-piperidinyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.342503
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3449852
• LogD (pH = 7.4): 0.67512935
• Log P: 2.6797519
• 摩尔折射率: 125.5539 cm^3
• 极化性: 49.04504 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -2.03
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5