N-{2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 828824
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(C(=O)CNS(=O)(=O)C)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C17H24N2O5S/c1-24-15-12-5-3-4-6-13(12)17(16(15)21)7-9-19(10-8-17)14(20)11-18-25(2,22)23/h3-6,15-16,18,21H,7-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: DVRMMJKZSKKARW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(2R*,3R*)-2-hydroxy-3-methoxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.971524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0789425
• LogD (pH = 7.4): -1.07996
• Log P: -1.0789295
• 摩尔折射率: 92.6377 cm^3
• 极化性: 37.024788 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.19
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3