(1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 447361
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccc(c3)OC)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)F
• InChI: InChI=1S/C19H22FN3O2S/c1-25-17-4-5-18(20)14(6-17)8-22-7-13-2-3-16(10-22)23(19(13)24)9-15-11-26-12-21-15/h4-6,11-13,16H,2-3,7-10H2,1H3/t13-,16+/m0/s1
• InChIKey: NEAVYGDGMQERJF-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-fluoro-5-methoxybenzyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62933964
• LogD (pH = 7.4): 1.9814318
• Log P: 2.1220808
• 摩尔折射率: 98.1238 cm^3
• 极化性: 37.77007 Å^3
• 极化表面积: 45.67 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: 1.54
• LOG S: -3.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5