1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 411721
• 分子式: C16H23NO3S
• 平均质量: 309.42372
• 单一同位素质量: 309.1398646
• SMILES: N1(C(=O)CCc2cscc2)CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCc1cscc1
• InChI: InChI=1S/C16H23NO3S/c18-14-2-1-10-20-16(14)6-8-17(9-7-16)15(19)4-3-13-5-11-21-12-13/h5,11-12,14,18H,1-4,6-10H2
• InChIKey: LSQGKWWKKIUWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(thiophen-3-yl)propan-1-one
• 别名: 9-[3-(3-thienyl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1368314
• LogD (pH = 7.4): 1.1368314
• Log P: 1.1368315
• 摩尔折射率: 82.5566 cm^3
• 极化性: 32.169674 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.81
• LOG S: -3.0
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3