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

• ChemBase编号: 483479
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)C2CCS(=O)(=O)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H30N2O4S/c22-17(15-6-12-26(24,25)13-7-15)20-11-9-19(14-20)8-3-10-21(18(19)23)16-4-1-2-5-16/h15-16H,1-14H2
• InChIKey: HDMKYJAKTPDWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1λ^6-thiane-1,1-dione
• 别名: 7-cyclopentyl-2-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-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): 0.023535077
• LogD (pH = 7.4): 0.023537729
• Log P: 0.023537762
• 摩尔折射率: 99.3906 cm^3
• 极化性: 39.456818 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: 0.52
• LOG S: -2.43
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2