1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 525743
• 分子式: C20H24FN3OS
• 平均质量: 373.4874632
• 单一同位素质量: 373.16241162
• SMILES: N1(C(=O)Cc2nc(sc2)C)[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)Cc1csc(n1)C
• InChI: InChI=1S/C20H24FN3OS/c1-14-22-18(13-26-14)8-20(25)24-11-16-4-7-19(24)12-23(10-16)9-15-2-5-17(21)6-3-15/h2-3,5-6,13,16,19H,4,7-12H2,1H3/t16-,19+/m0/s1
• InChIKey: SQSKPBMTVGDZMN-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 0.26545715
• LogD (pH = 7.4): 2.0268373
• Log P: 2.7034922
• 摩尔折射率: 100.9588 cm^3
• 极化性: 38.819687 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: -4.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4