(1R,5R)-3-(2-methylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 787967
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C(=O)c2cnc(nc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C16H24N4O/c1-3-6-19-9-13-4-5-15(19)11-20(10-13)16(21)14-7-17-12(2)18-8-14/h7-8,13,15H,3-6,9-11H2,1-2H3/t13-,15-/m1/s1
• InChIKey: MENARUSLONAHOP-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2-methylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-methylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(2-methylpyrimidin-5-yl)carbonyl]-6-propyl-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): -2.0225453
• LogD (pH = 7.4): -0.27504638
• Log P: 1.0415121
• 摩尔折射率: 83.3626 cm^3
• 极化性: 31.626251 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3