9-(5-ethylthiophene-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 506722
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCO)CC2)cc(sc1)CC
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2csc(c2)CC)CCC1=O
• InChI: InChI=1S/C19H28N2O3S/c1-2-16-12-15(13-25-16)18(24)20-9-6-19(7-10-20)5-4-17(23)21(14-19)8-3-11-22/h12-13,22H,2-11,14H2,1H3
• InChIKey: VWZMXFLKWJGEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethylthiophene-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethylthiophene-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-3-thienyl)carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3965104
• LogD (pH = 7.4): 1.3965107
• Log P: 1.3965107
• 摩尔折射率: 99.9357 cm^3
• 极化性: 37.934647 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.99
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5