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

• ChemBase编号: 559398
• 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)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4OS/c1-21-19-22-17(12-26-19)18(25)24-10-14-4-7-16(24)11-23(9-14)8-13-2-5-15(20)6-3-13/h2-3,5-6,12,14,16H,4,7-11H2,1H3,(H,21,22)/t14-,16+/m0/s1
• InChIKey: XKZIUQOZYSHPRK-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.20741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5780551
• LogD (pH = 7.4): 2.282765
• Log P: 2.7572904
• 摩尔折射率: 102.1338 cm^3
• 极化性: 38.016415 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.04
• LOG S: -2.82
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4