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

• ChemBase编号: 670445
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H30N2O4S/c22-17(16-5-11-26(24,25)12-6-16)21-10-8-19(14-21)7-2-9-20(18(19)23)13-15-3-1-4-15/h15-16H,1-14H2
• InChIKey: RWCKKHXQPPSYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: 7-(cyclobutylmethyl)-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): -0.10602018
• LogD (pH = 7.4): -0.10601819
• Log P: -0.10601816
• 摩尔折射率: 99.5204 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.41
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3