9-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 449200
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(SCCO)cc1)CC2)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C19H26N2O3S/c1-20-14-19(7-6-17(20)23)8-10-21(11-9-19)18(24)15-2-4-16(5-3-15)25-13-12-22/h2-5,22H,6-14H2,1H3
• InChIKey: LODPWGJHHYNROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{4-[(2-hydroxyethyl)thio]benzoyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.482794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.834211
• LogD (pH = 7.4): 0.8342113
• Log P: 0.8342113
• 摩尔折射率: 101.3463 cm^3
• 极化性: 38.684284 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4