(1R,5R)-6-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 374988
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)CCCn1c(ncc1)C
• Canonical SMILES: Cc1nccn1CCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H26N6/c1-15-19-8-11-22(15)9-3-10-23-12-16-4-5-17(23)14-24(13-16)18-20-6-2-7-21-18/h2,6-8,11,16-17H,3-5,9-10,12-14H2,1H3/t16-,17-/m1/s1
• InChIKey: PSYLJLPEKGGYTB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[3-(2-methylimidazol-1-yl)propyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-(2-pyrimidinyl)-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): -2.764872
• LogD (pH = 7.4): -0.60246474
• Log P: 1.3437225
• 摩尔折射率: 96.215 cm^3
• 极化性: 36.254494 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.23
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5