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

• ChemBase编号: 208504
• 分子式: C24H37ClN4O3
• 平均质量: 465.02858
• 单一同位素质量: 464.25541874
• SMILES: N(C(=O)C1CCN(C(=O)[C@H]2NCCC2)CC1)[C@H](C(=O)NCc1ccc(cc1)C)C(C)C.Cl
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccc(cc1)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)C.Cl
• InChI: InChI=1S/C24H36N4O3.ClH/c1-16(2)21(23(30)26-15-18-8-6-17(3)7-9-18)27-22(29)19-10-13-28(14-11-19)24(31)20-5-4-12-25-20;/h6-9,16,19-21,25H,4-5,10-15H2,1-3H3,(H,26,30)(H,27,29);1H/t20-,21-;/m0./s1
• InChIKey: YUQZUMASDNWIOX-GUTACTQSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264414
• PubChem CID: 44664846

理论计算性质

• Acid pKa: 12.9184065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5849869
• LogD (pH = 7.4): -0.73627365
• Log P: 1.6219829
• 摩尔折射率: 120.7275 cm^3
• 极化性: 47.094715 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 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