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

• ChemBase编号: 717075
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C)C
• InChI: InChI=1S/C22H31N5O/c1-16(2)9-19-10-21(25(3)24-19)22(28)27-14-18-6-7-20(27)15-26(13-18)12-17-5-4-8-23-11-17/h4-5,8,10-11,16,18,20H,6-7,9,12-15H2,1-3H3/t18-,20+/m0/s1
• InChIKey: FIQIGVFCKDHILE-AZUAARDMSA-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-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(pyridin-3-ylmethyl)-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): -0.24527167
• LogD (pH = 7.4): 1.501613
• Log P: 2.1065996
• 摩尔折射率: 122.4059 cm^3
• 极化性: 42.516205 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5