8-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 835890
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1NC(=O)C(SC1)(C)C)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)C1CSC(C(=O)N1)(C)C)C
• InChI: InChI=1S/C19H31N3O3S/c1-13(2)10-22-12-19(9-15(22)23)5-7-21(8-6-19)16(24)14-11-26-18(3,4)17(25)20-14/h13-14H,5-12H2,1-4H3,(H,20,25)
• InChIKey: XIXNAWBOBLQRPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(6,6-dimethyl-5-oxothiomorpholin-3-yl)carbonyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 11.104611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39190745
• LogD (pH = 7.4): 0.39183313
• Log P: 0.3919091
• 摩尔折射率: 103.035 cm^3
• 极化性: 40.261288 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.55
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3