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

• ChemBase编号: 632530
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H26N4/c1-16-4-2-6-19(22-16)14-24-13-18-7-8-20(24)15-23(12-18)11-17-5-3-9-21-10-17/h2-6,9-10,18,20H,7-8,11-15H2,1H3/t18-,20+/m0/s1
• InChIKey: OCNMQODZZGVTGY-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0679784
• LogD (pH = 7.4): 0.9254765
• Log P: 1.8338187
• 摩尔折射率: 96.8403 cm^3
• 极化性: 38.083332 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -0.13
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4