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

• ChemBase编号: 458572
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-3-25-14(2)10-18(22-25)20(27)24-12-15-7-8-16(24)13-23(11-15)19(26)17-6-4-5-9-21-17/h4-6,9-10,15-16H,3,7-8,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: JIESIDQZUMUGGJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethyl-5-methylpyrazole-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-3-(2-pyridinylcarbonyl)-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): 1.307751
• LogD (pH = 7.4): 1.30777
• Log P: 1.3077703
• 摩尔折射率: 113.6438 cm^3
• 极化性: 38.340687 Å^3
• 极化表面积: 71.33 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: -0.9
• LOG S: -2.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3