(1S,5R)-6-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 778535
• 分子式: C22H27N5S
• 平均质量: 393.54828
• 单一同位素质量: 393.19871689
• SMILES: n1(ncc(c1)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C22H27N5S/c1-17-3-2-4-21(7-17)27-12-19(8-24-27)11-26-10-18-5-6-22(26)14-25(9-18)13-20-15-28-16-23-20/h2-4,7-8,12,15-16,18,22H,5-6,9-11,13-14H2,1H3/t18-,22+/m0/s1
• InChIKey: MTBUHCVWGYXVNN-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1,3-thiazol-4-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): 0.8163254
• LogD (pH = 7.4): 2.729736
• Log P: 3.395826
• 摩尔折射率: 115.1739 cm^3
• 极化性: 44.709267 Å^3
• 极化表面积: 37.19 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: 2.15
• LOG S: -2.9
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5