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

• ChemBase编号: 596627
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)C)C
• InChI: InChI=1S/C20H28N6O/c1-14(2)8-16-9-18(24(3)23-16)20(27)26-12-15-4-5-17(26)13-25(11-15)19-10-21-6-7-22-19/h6-7,9-10,14-15,17H,4-5,8,11-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: XFLRHSTVDCEKQE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6498386
• LogD (pH = 7.4): 1.6500294
• Log P: 1.6500318
• 摩尔折射率: 116.4484 cm^3
• 极化性: 39.411087 Å^3
• 极化表面积: 67.15 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: 0.63
• LOG S: -2.42
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4