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

• ChemBase编号: 446046
• 分子式: C17H28N2O4S
• 平均质量: 356.48022
• 单一同位素质量: 356.17697839
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)C2CCS(=O)(=O)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H28N2O4S/c1-13(2)19-8-3-6-17(16(19)21)7-9-18(12-17)15(20)14-4-10-24(22,23)11-5-14/h13-14H,3-12H2,1-2H3
• InChIKey: HXZMGIXORCIIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{7-isopropyl-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-isopropyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55778235
• LogD (pH = 7.4): -0.55778116
• Log P: -0.5577811
• 摩尔折射率: 92.1448 cm^3
• 极化性: 36.508896 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.02
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2