7-(cyclopropylmethyl)-2-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 828968
• 分子式: C23H26F3N3OS
• 平均质量: 449.5322496
• 单一同位素质量: 449.17486813
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C23H26F3N3OS/c24-23(25,26)18-6-4-17(5-7-18)20-27-19(13-31-20)21(30)29-11-9-22(15-29)8-1-10-28(14-22)12-16-2-3-16/h4-7,13,16H,1-3,8-12,14-15H2
• InChIKey: QLDCGJUGBRODIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}carbonyl)-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): 1.1669743
• LogD (pH = 7.4): 2.4677472
• Log P: 4.5468597
• 摩尔折射率: 125.5651 cm^3
• 极化性: 43.685574 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: 4.29
• LOG S: -6.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4