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

• ChemBase编号: 471853
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)Cc1cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C24H34N4/c1-19(2)24-25-13-22(14-26-24)17-28-16-21-10-11-23(28)18-27(15-21)12-6-9-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,21,23H,6,9-12,15-18H2,1-2H3/t21-,23+/m0/s1
• InChIKey: JLJBSTWVKJESEH-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-phenylpropyl)-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-isopropylpyrimidin-5-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-isopropylpyrimidin-5-yl)methyl]-3-(3-phenylpropyl)-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): 0.89296377
• LogD (pH = 7.4): 2.0530024
• Log P: 4.4876647
• 摩尔折射率: 116.9309 cm^3
• 极化性: 45.398663 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.69
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7