2-[(3,5-difluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 862282
• 分子式: C20H23F2N3OS
• 平均质量: 391.4779264
• 单一同位素质量: 391.15298981
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(sc1)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Cc1scc(n1)CN1CCC2(CC1)CN(C(=O)C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H23F2N3OS/c1-14-23-18(12-27-14)11-24-4-2-20(3-5-24)9-19(26)25(13-20)10-15-6-16(21)8-17(22)7-15/h6-8,12H,2-5,9-11,13H2,1H3
• InChIKey: AQWZJIQPFPDNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38478756
• LogD (pH = 7.4): 1.9528762
• Log P: 2.2278237
• 摩尔折射率: 101.3341 cm^3
• 极化性: 38.540504 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.4
• LOG S: -4.1
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4