3-{2-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 338217
• 分子式: C18H28N2O5S
• 平均质量: 384.49032
• 单一同位素质量: 384.17189301
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC2(OC(=O)N(C2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C18H28N2O5S/c1-14(2)3-7-20-13-18(25-17(20)22)5-8-19(9-6-18)16(21)11-15-4-10-26(23,24)12-15/h4,10,14-15H,3,5-9,11-13H2,1-2H3
• InChIKey: OJRHGUCZVAEVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 8-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.800755
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13747022
• LogD (pH = 7.4): -0.13746984
• Log P: -0.13746981
• 摩尔折射率: 97.9708 cm^3
• 极化性: 38.82217 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.11
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5