N-{2-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 668513
• 分子式: C13H24N2O6S
• 平均质量: 336.40446
• 单一同位素质量: 336.1355075
• SMILES: S(=O)(=O)(NCC(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1)C
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CNS(=O)(=O)C)O
• InChI: InChI=1S/C13H24N2O6S/c1-22(19,20)14-9-12(18)15-4-2-13(3-5-15)10(17)8-11(13)21-7-6-16/h10-11,14,16-17H,2-9H2,1H3/t10-,11+/m1/s1
• InChIKey: DRGVTHOVIJSEOD-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

Provided by Chembridge

• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3
• Log P: -2.24
• LOG S: -1.05

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.971675
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3563101
• LogD (pH = 7.4): -3.3573272
• Log P: -3.3562973
• 摩尔折射率: 78.6592 cm^3
• 极化性: 31.869709 Å^3
• 极化表面积: 116.17 Å^2