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

• ChemBase编号: 351540
• 分子式: C19H22FN3OS
• 平均质量: 359.4608832
• 单一同位素质量: 359.14676156
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2nc(cs2)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H22FN3OS/c1-22-9-2-7-19(18(22)24)8-10-23(13-19)11-17-21-16(12-25-17)14-3-5-15(20)6-4-14/h3-6,12H,2,7-11,13H2,1H3
• InChIKey: WPOOQBVUGWUFQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15817833
• LogD (pH = 7.4): 1.5792675
• Log P: 2.7742884
• 摩尔折射率: 96.7296 cm^3
• 极化性: 38.39335 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: 2.73
• LOG S: -2.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3