7-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 524901
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1c(noc1Cc1sccc1)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1noc(n1)Cc1cccs1)COCC2
• InChI: InChI=1S/C16H19N3O3S/c20-15-3-4-16(5-6-21-11-16)10-19(15)9-13-17-14(22-18-13)8-12-2-1-7-23-12/h1-2,7H,3-6,8-11H2
• InChIKey: HLAMGJUIUYNCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6949592
• LogD (pH = 7.4): 1.6949593
• Log P: 1.6949593
• 摩尔折射率: 86.2115 cm^3
• 极化性: 32.560436 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -3.25
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4