8-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 492425
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: c1(ncc(s1)CN1CCC2(OCC(C2)O)CC1)N1CCOCC1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C16H25N3O3S/c20-13-9-16(22-12-13)1-3-18(4-2-16)11-14-10-17-15(23-14)19-5-7-21-8-6-19/h10,13,20H,1-9,11-12H2
• InChIKey: UIEQFPHKEWZHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• 摩尔折射率: 89.7936 cm^3
• 极化性: 34.579865 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.372929
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2245247
• LogD (pH = 7.4): -0.4504367
• Log P: 0.42272285

Provided by Chembridge

• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.05