methyl (2S,3S)-2-[(1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-yl)amino]-3-methylpentanoate

• ChemBase编号: 395883
• 分子式: C20H34N4O4S
• 平均质量: 426.57336
• 单一同位素质量: 426.23007659
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(N[C@H](C(=O)OC)[C@H](CC)C)CC2)cc1)N(C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C20H34N4O4S/c1-6-15(2)19(20(25)28-5)21-16-11-13-24(14-12-16)18-9-7-17(8-10-18)22-29(26,27)23(3)4/h7-10,15-16,19,21-22H,6,11-14H2,1-5H3/t15-,19-/m0/s1
• InChIKey: DAKWVLKXTYLRNF-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-[(1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-yl)amino]-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-[(1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-yl)amino]-3-methylpentanoate
• 别名: methyl N-[1-(4-{[(dimethylamino)sulfonyl]amino}phenyl)-4-piperidinyl]-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 13.057642
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07642399
• LogD (pH = 7.4): 1.4680057
• Log P: 1.6141902
• 摩尔折射率: 114.8385 cm^3
• 极化性: 45.657997 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.0
• LOG S: -5.0
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6