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

• ChemBase编号: 494920
• 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)Cc1ccccc1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C24H27N5/c1-2-6-19(7-3-1)14-28-15-20-9-10-22(18-28)29(16-20)17-21-12-26-24(27-13-21)23-8-4-5-11-25-23/h1-8,11-13,20,22H,9-10,14-18H2/t20-,22+/m0/s1
• InChIKey: MOJONBIBGNNEDG-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47027704
• LogD (pH = 7.4): 2.546655
• Log P: 3.60418
• 摩尔折射率: 126.6313 cm^3
• 极化性: 45.741566 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: 2.59
• LOG S: -3.21
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5