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

• ChemBase编号: 210145
• 分子式: C28H37ClN4O3
• 平均质量: 513.07138
• 单一同位素质量: 512.25541874
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)Cc2ccccc2)CC1)[C@H]1NCCC1.Cl
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)NCc1ccc(cc1)C.Cl
• InChI: InChI=1S/C28H36N4O3.ClH/c1-20-9-11-22(12-10-20)19-30-27(34)25(18-21-6-3-2-4-7-21)31-26(33)23-13-16-32(17-14-23)28(35)24-8-5-15-29-24;/h2-4,6-7,9-12,23-25,29H,5,8,13-19H2,1H3,(H,30,34)(H,31,33);1H/t24-,25-;/m0./s1
• InChIKey: HIVRBJRKNKTQSO-DKIIUIKKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266055
• PubChem CID: 44664984

理论计算性质

• Acid pKa: 12.839189
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8161546
• LogD (pH = 7.4): 0.032562736
• Log P: 2.390814
• 摩尔折射率: 136.3509 cm^3
• 极化性: 53.002075 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

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