4-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 435345
• 分子式: C17H28N2O5S
• 平均质量: 372.47962
• 单一同位素质量: 372.17189301
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H28N2O5S/c1-24-10-9-18-7-2-5-17(16(18)21)6-8-19(13-17)15(20)14-3-11-25(22,23)12-4-14/h14H,2-13H2,1H3
• InChIKey: SCGFJZQEPZUGFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: 2-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3781406
• LogD (pH = 7.4): -1.3781396
• Log P: -1.3781396
• 摩尔折射率: 94.0209 cm^3
• 极化性: 37.2419 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.4
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4