(1S,5R)-6-benzyl-3-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 351654
• 分子式: C22H29N3
• 平均质量: 335.48576
• 单一同位素质量: 335.23614794
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncc(cc1)CC)Cc1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H29N3/c1-2-18-8-10-21(23-12-18)16-24-13-20-9-11-22(17-24)25(15-20)14-19-6-4-3-5-7-19/h3-8,10,12,20,22H,2,9,11,13-17H2,1H3/t20-,22+/m0/s1
• InChIKey: JTCNSZIQPWQKOV-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(5-ethylpyridin-2-yl)methyl]-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): 0.9883493
• LogD (pH = 7.4): 3.0069976
• Log P: 3.878111
• 摩尔折射率: 104.0479 cm^3
• 极化性: 40.860184 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -1.96
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5