3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 725809
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S(=O)(=O)(N1[C@H](COC)CCC1)c1cc(C(=O)NCc2n(ccn2)C)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1nccn1C
• InChI: InChI=1S/C18H24N4O4S/c1-21-10-8-19-17(21)12-20-18(23)14-5-3-7-16(11-14)27(24,25)22-9-4-6-15(22)13-26-2/h3,5,7-8,10-11,15H,4,6,9,12-13H2,1-2H3,(H,20,23)/t15-/m0/s1
• InChIKey: NCDJEBNUWKOOEI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-[(2S)-2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: 3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12947541
• LogD (pH = 7.4): 0.40448096
• Log P: 0.42237973
• 摩尔折射率: 102.0302 cm^3
• 极化性: 39.522705 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.67
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6