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

• ChemBase编号: 499850
• 分子式: C23H26N6
• 平均质量: 386.49274
• 单一同位素质量: 386.22189486
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C23H26N6/c1-3-9-24-20(5-1)16-28-13-18-7-8-21(17-28)29(14-18)15-19-11-26-23(27-12-19)22-6-2-4-10-25-22/h1-6,9-12,18,21H,7-8,13-17H2/t18-,21+/m0/s1
• InChIKey: QCHKCSRFKOPFLF-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.216474
• LogD (pH = 7.4): 1.7713546
• Log P: 2.5295234
• 摩尔折射率: 123.9522 cm^3
• 极化性: 44.814835 Å^3
• 极化表面积: 58.04 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: 6
• 质子供体: 0
• Log P: 1.09
• LOG S: -0.64
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5