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

• ChemBase编号: 830408
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cnc(nc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C24H27N5/c1-2-6-22(7-3-1)24-26-12-21(13-27-24)17-29-16-20-8-9-23(29)18-28(15-20)14-19-5-4-10-25-11-19/h1-7,10-13,20,23H,8-9,14-18H2/t20-,23+/m0/s1
• InChIKey: YHEVCQZUDJOQRK-NZQKXSOJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16795924
• LogD (pH = 7.4): 2.236192
• Log P: 3.217067
• 摩尔折射率: 127.0033 cm^3
• 极化性: 45.728016 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.56
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5