9-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 469071
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C15H19N3O4S/c19-13(12-11-10(9-23-12)21-7-8-22-11)18-5-1-15(2-6-18)14(20)16-3-4-17-15/h9,17H,1-8H2,(H,16,20)
• InChIKey: DNSVUDQHMIXISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.255583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3995364
• LogD (pH = 7.4): -0.91834855
• Log P: -0.7076507
• 摩尔折射率: 83.8078 cm^3
• 极化性: 32.278393 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.08
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 1