3-[(carbamoylmethyl)sulfamoyl]-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]benzamide

• ChemBase编号: 588141
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(NCC(=O)N)c1cc(C(=O)N[C@H]2[C@@H](COC)CCC2)ccc1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)c1cccc(c1)S(=O)(=O)NCC(=O)N
• InChI: InChI=1S/C16H23N3O5S/c1-24-10-12-5-3-7-14(12)19-16(21)11-4-2-6-13(8-11)25(22,23)18-9-15(17)20/h2,4,6,8,12,14,18H,3,5,7,9-10H2,1H3,(H2,17,20)(H,19,21)/t12-,14-/m1/s1
• InChIKey: RDVNNFQEQGASRC-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(carbamoylmethyl)sulfamoyl]-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]benzamide
• IUPAC传统名: 3-(carbamoylmethylsulfamoyl)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]benzamide
• 别名: 3-{[(2-amino-2-oxoethyl)amino]sulfonyl}-N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.855484
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4840282
• LogD (pH = 7.4): -0.4853564
• Log P: -0.484011
• 摩尔折射率: 92.4604 cm^3
• 极化性: 36.289932 Å^3
• 极化表面积: 127.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.88
• 极化表面积: 127.59 Å^2
• 可自由旋转的化学键: 7