9-(5-acetylthiophene-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 771582
• 分子式: C21H28N2O4S
• 平均质量: 404.52302
• 单一同位素质量: 404.17697839
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H28N2O4S/c1-15(24)17-4-5-18(28-17)20(26)22-10-8-21(9-11-22)7-6-19(25)23(14-21)13-16-3-2-12-27-16/h4-5,16H,2-3,6-14H2,1H3
• InChIKey: LUQMBYSWBGBTAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-acetylthiophene-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-acetylthiophene-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-acetyl-2-thienyl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.686909
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1773386
• LogD (pH = 7.4): 1.177339
• Log P: 1.177339
• 摩尔折射率: 107.4234 cm^3
• 极化性: 41.146763 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 0.59
• LOG S: -2.65
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4