(1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 534377
• 分子式: C18H23FN4S
• 平均质量: 346.4654232
• 单一同位素质量: 346.16274598
• SMILES: c1(c(nns1)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1snnc1C
• InChI: InChI=1S/C18H23FN4S/c1-13-18(24-21-20-13)12-23-10-15-4-7-17(23)11-22(9-15)8-14-2-5-16(19)6-3-14/h2-3,5-6,15,17H,4,7-12H2,1H3/t15-,17+/m0/s1
• InChIKey: LPANITKZPWTJST-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-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): 0.05202399
• LogD (pH = 7.4): 2.107473
• Log P: 3.0515707
• 摩尔折射率: 95.9748 cm^3
• 极化性: 36.437786 Å^3
• 极化表面积: 32.26 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: 2.65
• LOG S: -2.98
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4