8-(5-acetylthiophene-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 464936
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC2(CN(C(=O)C2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H26N2O4S/c1-14(23)16-4-5-17(27-16)19(25)21-8-6-20(7-9-21)11-18(24)22(13-20)12-15-3-2-10-26-15/h4-5,15H,2-3,6-13H2,1H3
• InChIKey: YSJPRDNFAIRELA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-acetylthiophene-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-acetylthiophene-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-acetyl-2-thienyl)carbonyl]-2-(tetrahydro-2-furanylmethyl)-2,8-diazaspiro[4.5]decan-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): 0.73276985
• LogD (pH = 7.4): 0.7327702
• Log P: 0.73277026
• 摩尔折射率: 102.8224 cm^3
• 极化性: 39.315838 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: 0.37
• LOG S: -2.36
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4