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

• ChemBase编号: 674218
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C1CCN(CC1)Cc1ccccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1[C@H]2C[C@@H](C1=O)N(C2)C1CCN(CC1)Cc1ccccc1)OC
• InChI: InChI=1S/C25H31N3O3/c1-30-21-8-9-24(31-2)22(15-21)28-20-14-23(25(28)29)27(17-20)19-10-12-26(13-11-19)16-18-6-4-3-5-7-18/h3-9,15,19-20,23H,10-14,16-17H2,1-2H3/t20-,23-/m0/s1
• InChIKey: VQQOVRGZEUZGDH-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(1-benzylpiperidin-4-yl)-2-(2,5-dimethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(1-benzylpiperidin-4-yl)-2-(2,5-dimethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(1-benzyl-4-piperidinyl)-2-(2,5-dimethoxyphenyl)-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): -1.5246912
• LogD (pH = 7.4): 0.6409185
• Log P: 2.3910906
• 摩尔折射率: 120.7989 cm^3
• 极化性: 47.277042 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -1.34
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4