(1R,6S)-3-(2-ethylpyrimidine-5-carbonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 530235
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N1(C(=O)c2cnc(nc2)CC)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C15H22N4O/c1-3-14-16-8-11(9-17-14)15(20)19-7-6-12-4-5-13(10-19)18(12)2/h8-9,12-13H,3-7,10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: FDHACSDZQWWDHD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-(2-ethylpyrimidine-5-carbonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-(2-ethylpyrimidine-5-carbonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-[(2-ethylpyrimidin-5-yl)carbonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0810425
• LogD (pH = 7.4): -0.30464235
• Log P: 0.8494306
• 摩尔折射率: 78.6423 cm^3
• 极化性: 29.786526 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2