(1R,5R)-3-(1-ethyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 544907
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)n(ncc1)CC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccnn1CC
• InChI: InChI=1S/C16H26N4O/c1-3-9-18-10-13-5-6-14(18)12-19(11-13)16(21)15-7-8-17-20(15)4-2/h7-8,13-14H,3-6,9-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: RZUFSISZIYEFJO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(1-ethyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-ethylpyrazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8148891
• LogD (pH = 7.4): -0.13954547
• Log P: 1.2724434
• 摩尔折射率: 95.6034 cm^3
• 极化性: 32.06465 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4