3-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1λ6-thiane-1,1-dione

• ChemBase编号: 732890
• 分子式: C14H24N2O4S
• 平均质量: 316.41636
• 单一同位素质量: 316.14567826
• SMILES: S1(=O)(=O)CC(CN2CCC3(OC(=O)N(C3)C)CC2)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)CC1CCCS(=O)(=O)C1
• InChI: InChI=1S/C14H24N2O4S/c1-15-11-14(20-13(15)17)4-6-16(7-5-14)9-12-3-2-8-21(18,19)10-12/h12H,2-11H2,1H3
• InChIKey: OFEADKQWSPXKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 3-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1λ^6-thiane-1,1-dione
• 别名: 8-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]-3-methyl-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): -2.818524
• LogD (pH = 7.4): -1.1876539
• Log P: -0.84239435
• 摩尔折射率: 79.8038 cm^3
• 极化性: 32.001427 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -1.76
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2