4-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decane-2-carbonyl}-1λ6-thiane-1,1-dione

• ChemBase编号: 639880
• 分子式: C17H28N2O4S
• 平均质量: 356.48022
• 单一同位素质量: 356.17697839
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H28N2O4S/c1-2-8-18-9-3-6-17(16(18)21)7-10-19(13-17)15(20)14-4-11-24(22,23)12-5-14/h14H,2-13H2,1H3
• InChIKey: VBWGAUGIUYPPME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decane-2-carbonyl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{6-oxo-7-propyl-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-propyl-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): -0.45183516
• LogD (pH = 7.4): -0.45183378
• Log P: -0.45183375
• 摩尔折射率: 92.25 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.19
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3