3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-[2-(propan-2-ylsulfanyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 696167
• 分子式: C20H36N4O3S
• 平均质量: 412.58984
• 单一同位素质量: 412.25081203
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CSC(C)C)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: CC(SCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCN1CCC(C1)N(C)C)C
• InChI: InChI=1S/C20H36N4O3S/c1-16(2)28-14-18(25)23-9-6-20(7-10-23)15-24(19(26)27-20)12-11-22-8-5-17(13-22)21(3)4/h16-17H,5-15H2,1-4H3
• InChIKey: OWUMFRWNFPUCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-[2-(propan-2-ylsulfanyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-[2-(isopropylsulfanyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-[(isopropylthio)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2427359
• LogD (pH = 7.4): -1.8808581
• Log P: 0.20719177
• 摩尔折射率: 113.8766 cm^3
• 极化性: 44.62187 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.54
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7