3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 634436
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: S(=O)(=O)(N1CCC2(CC1)CCC(=O)NCC2)c1cc(c2nc(on2)C)ccc1
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)S(=O)(=O)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C19H24N4O4S/c1-14-21-18(22-27-14)15-3-2-4-16(13-15)28(25,26)23-11-8-19(9-12-23)6-5-17(24)20-10-7-19/h2-4,13H,5-12H2,1H3,(H,20,24)
• InChIKey: USRUZMKTFTWYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl}-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.9043255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5052178
• LogD (pH = 7.4): 1.5052179
• Log P: 1.505218
• 摩尔折射率: 115.4976 cm^3
• 极化性: 40.976532 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.16
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 2