(1S,5R)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 823598
• 分子式: C19H23FN4OS
• 平均质量: 374.4755232
• 单一同位素质量: 374.1576606
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4OS/c1-2-17-18(26-22-21-17)19(25)24-11-14-5-8-16(24)12-23(10-14)9-13-3-6-15(20)7-4-13/h3-4,6-7,14,16H,2,5,8-12H2,1H3/t14-,16+/m0/s1
• InChIKey: ZGCXIUAZQPDHQY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(4-fluorobenzyl)-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): 1.5273658
• LogD (pH = 7.4): 2.9405038
• Log P: 3.1087022
• 摩尔折射率: 100.9308 cm^3
• 极化性: 37.80944 Å^3
• 极化表面积: 49.33 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: 2.24
• LOG S: -3.84
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4