8-(5-methyl-4-phenylthiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 528911
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C20H22N2O3S/c1-14-17(15-6-3-2-4-7-15)16(12-26-14)18(23)22-10-5-8-20(9-11-22)13-21-19(24)25-20/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,21,24)
• InChIKey: IKFUHMMORGTIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-4-phenylthiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(5-methyl-4-phenylthiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.81076
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2636883
• LogD (pH = 7.4): 3.263687
• Log P: 3.2636883
• 摩尔折射率: 101.2425 cm^3
• 极化性: 39.706753 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2