1-methyl-5-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3-dihydro-1H-indole-2,3-dione

• ChemBase编号: 5839
• 分子式: C20H20N2O5S
• 平均质量: 400.4482
• 单一同位素质量: 400.10929275
• SMILES: S(=O)(=O)(N1[C@@H](CCC1)COc1ccccc1)c1cc2C(=O)C(=O)N(c2cc1)C
• Canonical SMILES: O=C1N(C)c2c(C1=O)cc(cc2)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
• InChI: InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
• InChIKey: PFAYCUAUBOGVDX-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3-dihydro-1H-indole-2,3-dione
• IUPAC传统名: 1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-ylsulfonyl]indole-2,3-dione
• 别名: 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE

登记号

• PubChem SID: 160969266; 99444684
• PubChem CID: 5288850

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9786067
• LogD (pH = 7.4): 1.9786067
• Log P: 1.9786067
• 摩尔折射率: 103.3056 cm^3
• 极化性: 40.437943 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.89
• LOG S: -3.87
• 溶解度: 5.35e-02 g/l

详细说明

DrugBank - DB08213

Drug information: experimental