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

• ChemBase编号: 332288
• 分子式: C18H26ClN5S
• 平均质量: 379.95054
• 单一同位素质量: 379.15974454
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)Cl)C
• InChI: InChI=1S/C18H26ClN5S/c1-3-17-16(18(19)22(2)21-17)10-24-7-13-4-5-15(24)9-23(6-13)8-14-11-25-12-20-14/h11-13,15H,3-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: SRPBKZHCVALVFX-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-chloro-3-ethyl-1-methyl-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-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-3-ethyl-1-methyl-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): 0.059178565
• LogD (pH = 7.4): 1.8046801
• Log P: 2.3754075
• 摩尔折射率: 114.6987 cm^3
• 极化性: 39.953186 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: 1.63
• LOG S: -2.35
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5