N-{3-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 382372
• 分子式: C15H27N3O5S
• 平均质量: 361.45698
• 单一同位素质量: 361.16714198
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC2(C(=O)N(CCC2)CCO)CC1)C)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H27N3O5S/c1-16(24(2,22)23)8-4-13(20)18-9-6-15(12-18)5-3-7-17(10-11-19)14(15)21/h19H,3-12H2,1-2H3
• InChIKey: FGDHAPSQQAZUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4706852
• LogD (pH = 7.4): -2.4706848
• Log P: -2.4706848
• 摩尔折射率: 89.1651 cm^3
• 极化性: 35.390617 Å^3
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.37
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 5