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

• ChemBase编号: 552635
• 分子式: C20H25FN4OS
• 平均质量: 388.5021032
• 单一同位素质量: 388.17331066
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)N
• InChI: InChI=1S/C20H25FN4OS/c1-2-17-18(27-20(22)23-17)19(26)25-11-14-5-8-16(25)12-24(10-14)9-13-3-6-15(21)7-4-13/h3-4,6-7,14,16H,2,5,8-12H2,1H3,(H2,22,23)/t14-,16+/m0/s1
• InChIKey: YCJIHFYAHITFBB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-ethyl-5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• 别名: 4-ethyl-5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.805669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0233426
• LogD (pH = 7.4): 2.6691723
• Log P: 3.0340812
• 摩尔折射率: 106.0149 cm^3
• 极化性: 39.7727 Å^3
• 极化表面积: 62.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.6
• 极化表面积: 62.46 Å^2