(1S,5R)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 436245
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-3-10-26-15(2)18(11-23-26)20(27)25-13-16-7-8-17(25)14-24(12-16)21(28)19-6-4-5-9-22-19/h4-6,9,11,16-17H,3,7-8,10,12-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: AYUKWPXALKZSEY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methyl-1-propylpyrazole-4-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-(pyridin-2-ylcarbonyl)-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): 1.4443829
• LogD (pH = 7.4): 1.4444417
• Log P: 1.4444424
• 摩尔折射率: 118.5398 cm^3
• 极化性: 40.17287 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.51
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4