N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 670567
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: n1c(csc1CNC1CC2(OCC1)CCOCC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H23FN2O2S/c20-15-3-1-14(2-4-15)17-13-25-18(22-17)12-21-16-5-8-24-19(11-16)6-9-23-10-7-19/h1-4,13,16,21H,5-12H2
• InChIKey: WGIVZQYNRSVAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46422186
• LogD (pH = 7.4): 1.2306293
• Log P: 2.2854724
• 摩尔折射率: 95.6626 cm^3
• 极化性: 38.572113 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.52
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4