(1R,5R)-6-(2-methoxyethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 463676
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(c2nc(ncc2CCC)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1nc(C)ncc1CCC
• InChI: InChI=1S/C18H30N4O/c1-4-5-16-10-19-14(2)20-18(16)22-12-15-6-7-17(13-22)21(11-15)8-9-23-3/h10,15,17H,4-9,11-13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: YOLZVYFJFAOLKN-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-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): -0.30096668
• LogD (pH = 7.4): 1.847066
• Log P: 2.9996715
• 摩尔折射率: 95.247 cm^3
• 极化性: 36.062073 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.5
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6