(1S,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 412927
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: N1(Cc2c(ccc(c2)OC)F)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)F
• InChI: InChI=1S/C19H24FN3OS/c1-24-18-4-5-19(20)15(6-18)9-23-8-14-2-3-17(23)11-22(7-14)10-16-12-25-13-21-16/h4-6,12-14,17H,2-3,7-11H2,1H3/t14-,17+/m0/s1
• InChIKey: XZKYCUAHWCHABE-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-fluoro-5-methoxybenzyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42371476
• LogD (pH = 7.4): 2.1781712
• Log P: 2.7816167
• 摩尔折射率: 98.4506 cm^3
• 极化性: 38.042347 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.39
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5