2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 750272
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: c1(nc(cs1)c1ccc(cc1)F)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O2S/c20-15-4-2-14(3-5-15)16-12-26-18(21-16)23-9-7-19(13-23)6-1-8-22(10-11-24)17(19)25/h2-5,12,24H,1,6-11,13H2
• InChIKey: CJZBBKXDSGKDEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• LOG S: -3.17
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.44

JChem

• 摩尔折射率: 99.0541 cm^3
• 极化性: 38.64427 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.861734
• LogD (pH = 7.4): 2.8619149
• Log P: 2.861917