methyl (2S,3S)-2-({3-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)-3-methylpentanoate

• ChemBase编号: 649544
• 分子式: C20H30N2O6S
• 平均质量: 426.527
• 单一同位素质量: 426.18245769
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N[C@H](C(=O)OC)[C@H](CC)C)ccc2)CC1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H30N2O6S/c1-5-14(2)18(20(24)27-3)21-19(23)15-7-6-8-17(13-15)28-16-9-11-22(12-10-16)29(4,25)26/h6-8,13-14,16,18H,5,9-12H2,1-4H3,(H,21,23)/t14-,18-/m0/s1
• InChIKey: HWTIWURQIRHWOC-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-({3-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-({3-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)-3-methylpentanoate
• 别名: methyl N-(3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 14.618517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1633356
• LogD (pH = 7.4): 1.1633357
• Log P: 1.1633357
• 摩尔折射率: 108.7638 cm^3
• 极化性: 43.204845 Å^3
• 极化表面积: 102.01 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: 7
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.51
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6