4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-sulfonyl]-N-[(2S)-1-hydroxypropan-2-yl]benzamide

• ChemBase编号: 563467
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)CC=CC2)c1ccc(C(=O)N[C@H](CO)C)cc1
• Canonical SMILES: OC[C@@H](NC(=O)c1ccc(cc1)S(=O)(=O)N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C18H24N2O4S/c1-13(12-21)19-18(22)14-6-8-17(9-7-14)25(23,24)20-10-15-4-2-3-5-16(15)11-20/h2-3,6-9,13,15-16,21H,4-5,10-12H2,1H3,(H,19,22)/t13-,15-,16+/m0/s1
• InChIKey: CVWNMLNMSSSUOS-CWRNSKLLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-sulfonyl]-N-[(2S)-1-hydroxypropan-2-yl]benzamide
• IUPAC传统名: 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-sulfonyl]-N-[(2S)-1-hydroxypropan-2-yl]benzamide
• 别名: 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylsulfonyl]-N-[(1S)-2-hydroxy-1-methylethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.023933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0266509
• LogD (pH = 7.4): 1.0266509
• Log P: 1.026651
• 摩尔折射率: 97.6961 cm^3
• 极化性: 37.644676 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4