8-(5-acetylthiophene-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 654470
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)cc(sc1)C(=O)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C19H26N2O4S/c1-4-5-13(2)21-12-19(25-18(21)24)6-8-20(9-7-19)17(23)15-10-16(14(3)22)26-11-15/h10-11,13H,4-9,12H2,1-3H3
• InChIKey: YSJZCHFRVGMLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-acetylthiophene-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-acetylthiophene-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-acetyl-3-thienyl)carbonyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.763555
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1074765
• LogD (pH = 7.4): 2.1074765
• Log P: 2.1074765
• 摩尔折射率: 99.7814 cm^3
• 极化性: 38.194176 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5