(1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 746956
• 分子式: C19H24FN3S
• 平均质量: 345.4773632
• 单一同位素质量: 345.167497
• SMILES: N1(Cc2c(ncs2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1scnc1C
• InChI: InChI=1S/C19H24FN3S/c1-14-19(24-13-21-14)12-23-10-16-4-7-18(23)11-22(9-16)8-15-2-5-17(20)6-3-15/h2-3,5-6,13,16,18H,4,7-12H2,1H3/t16-,18+/m0/s1
• InChIKey: OLIQJVHVQZKSHK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4893449
• LogD (pH = 7.4): 1.6390022
• Log P: 3.1216257
• 摩尔折射率: 96.8852 cm^3
• 极化性: 37.271164 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.67
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4