2-(dimethyl-1,3-thiazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 854388
• 分子式: C21H26FN3OS
• 平均质量: 387.5140432
• 单一同位素质量: 387.17806169
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C21H26FN3OS/c1-15-19(27-16(2)23-15)20(26)25-11-9-21(14-25)8-3-10-24(13-21)12-17-4-6-18(22)7-5-17/h4-7H,3,8-14H2,1-2H3
• InChIKey: WMMYHUYEHBMWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(dimethyl-1,3-thiazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-7-(4-fluorobenzyl)-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): 0.12785591
• LogD (pH = 7.4): 1.9016631
• Log P: 2.7318628
• 摩尔折射率: 106.5651 cm^3
• 极化性: 40.382015 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3