(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 759954
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3ncccn3)C[C@H](C1)CC2
• Canonical SMILES: c1cnc(nc1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4/c1-2-5-18-11-20(10-17(18)4-1)24-12-16-6-7-19(14-24)25(13-16)15-21-22-8-3-9-23-21/h1-5,8-9,16,19-20H,6-7,10-15H2/t16-,19+/m0/s1
• InChIKey: IWMBYOBJUNHIAO-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrimidin-2-ylmethyl)-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): -0.6309456
• LogD (pH = 7.4): 0.52929854
• Log P: 2.9327745
• 摩尔折射率: 100.9946 cm^3
• 极化性: 39.12245 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.12
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3