(1S,5R)-3-(pyridin-3-ylmethyl)-6-[(2,4,5-trimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 394398
• 分子式: C23H31N3
• 平均质量: 349.51234
• 单一同位素质量: 349.25179801
• SMILES: N1(Cc2cc(c(cc2C)C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cc1cc(C)c(cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C23H31N3/c1-17-9-19(3)22(10-18(17)2)15-26-14-21-6-7-23(26)16-25(13-21)12-20-5-4-8-24-11-20/h4-5,8-11,21,23H,6-7,12-16H2,1-3H3/t21-,23+/m0/s1
• InChIKey: BVRNAHGVPKOQDJ-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-[(2,4,5-trimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-[(2,4,5-trimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(3-pyridinylmethyl)-6-(2,4,5-trimethylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2771409
• LogD (pH = 7.4): 3.3521104
• Log P: 4.3789134
• 摩尔折射率: 110.0515 cm^3
• 极化性: 42.544678 Å^3
• 极化表面积: 19.37 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: 3.46
• LOG S: -2.4
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4