(2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-({[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}methyl)bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide

• ChemBase编号: 127989
• 分子式: C26H42N4O5S2
• 平均质量: 554.76548
• 单一同位素质量: 554.25966246
• SMILES: CC1(C)[C@@]2(CS(=O)(=O)N3CCN(c4ccccc4C)CC3)CC[C@@H]1C[C@@H]2NC(=O)[C@H](CCS(=O)(=O)C)N
• Canonical SMILES: O=C([C@H](CCS(=O)(=O)C)N)N[C@H]1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCN(CC1)c1ccccc1C)(C)C
• InChI: InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1
• InChIKey: MWIASLNTAGRGGA-ZJPWWDJASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-({[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}methyl)bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide
• IUPAC传统名: (2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-{[4-(2-methylphenyl)piperazin-1-ylsulfonyl]methyl}bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide
• 别名: L-368,899

登记号

• CAS号: 148927-60-0
• PubChem SID: 162222305
• PubChem CID: 9872389; 132857
• 维基百科标题: L-368,899

理论计算性质

• Acid pKa: 14.921848
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7755988
• LogD (pH = 7.4): -0.1306271
• Log P: 0.28266034
• 摩尔折射率: 145.9543 cm^3
• 极化性: 58.2996 Å^3
• 极化表面积: 129.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false