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

• ChemBase编号: 365031
• 分子式: C21H26FN3OS
• 平均质量: 387.5140432
• 单一同位素质量: 387.17806169
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H26FN3OS/c1-3-19-20(27-14(2)23-19)21(26)25-12-16-6-9-18(25)13-24(11-16)10-15-4-7-17(22)8-5-15/h4-5,7-8,16,18H,3,6,9-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: IDETZGBNDBIKTI-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3-(4-fluorobenzyl)-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): 1.3418677
• LogD (pH = 7.4): 2.9657316
• Log P: 3.301822
• 摩尔折射率: 106.2819 cm^3
• 极化性: 40.38197 Å^3
• 极化表面积: 36.44 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: 2.56
• LOG S: -4.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4