(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-3-methyl-N-[(4-methylphenyl)methyl]butanamide hydrochloride

• ChemBase编号: 207976
• 分子式: C25H41ClN4O3
• 平均质量: 481.07104
• 单一同位素质量: 480.28671887
• SMILES: N(C(=O)C1CCN(C(=O)[C@H](CC(C)C)N)CC1)[C@H](C(=O)NCc1ccc(cc1)C)C(C)C.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C(C)C)N)C.Cl
• InChI: InChI=1S/C25H40N4O3.ClH/c1-16(2)14-21(26)25(32)29-12-10-20(11-13-29)23(30)28-22(17(3)4)24(31)27-15-19-8-6-18(5)7-9-19;/h6-9,16-17,20-22H,10-15,26H2,1-5H3,(H,27,31)(H,28,30);1H/t21-,22-;/m0./s1
• InChIKey: JSLLZRXWOVFITM-VROPFNGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-3-methyl-N-[(4-methylphenyl)methyl]butanamide hydrochloride
• IUPAC传统名: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-3-methyl-N-[(4-methylphenyl)methyl]butanamide hydrochloride

登记号

• PubChem SID: 164263886
• PubChem CID: 52994039

理论计算性质

• Acid pKa: 12.801298
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.28080162
• LogD (pH = 7.4): 1.3343664
• Log P: 2.3945231
• 摩尔折射率: 126.8341 cm^3
• 极化性: 49.66183 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds