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

• ChemBase编号: 511469
• 分子式: C21H26FN3OS
• 平均质量: 387.5140432
• 单一同位素质量: 387.17806169
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C21H26FN3OS/c1-14(2)20-23-19(13-27-20)21(26)25-11-16-5-8-18(25)12-24(10-16)9-15-3-6-17(22)7-4-15/h3-4,6-7,13-14,16,18H,5,8-12H2,1-2H3/t16-,18+/m0/s1
• InChIKey: DHLCNCFVXSCOFN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(2-isopropyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-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): 1.8104807
• LogD (pH = 7.4): 3.5082037
• Log P: 3.966849
• 摩尔折射率: 106.1088 cm^3
• 极化性: 40.459717 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: 2.44
• LOG S: -4.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4