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

• ChemBase编号: 465704
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: n1c(scc1CNC1CC2(OCC1)CCOCC2)c1ccccc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c1-2-4-15(5-3-1)18-21-17(14-24-18)13-20-16-6-9-23-19(12-16)7-10-22-11-8-19/h1-5,14,16,20H,6-13H2
• InChIKey: KOPFDGUIYXPNNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71558577
• LogD (pH = 7.4): 0.9300035
• Log P: 2.1427705
• 摩尔折射率: 105.9344 cm^3
• 极化性: 38.243134 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: 3.05
• LOG S: -3.22
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4