1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 707170
• 分子式: C22H28FN3OS
• 平均质量: 401.5406232
• 单一同位素质量: 401.19371175
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccccc1F)CCc1scnc1C
• InChI: InChI=1S/C22H28FN3OS/c1-17-20(28-16-24-17)7-8-21(27)26-12-10-22(15-26)9-4-11-25(14-22)13-18-5-2-3-6-19(18)23/h2-3,5-6,16H,4,7-15H2,1H3
• InChIKey: JNBGRSQWPUNPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 7-(2-fluorobenzyl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.518775
• LogD (pH = 7.4): 2.2879648
• Log P: 3.033532
• 摩尔折射率: 110.9308 cm^3
• 极化性: 42.491783 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.65
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5