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

• ChemBase编号: 214045
• 分子式: C23H34ClN3O4
• 平均质量: 451.98676
• 单一同位素质量: 451.22378426
• SMILES: C(=O)(C1(CCN(C(=O)[C@H]2NCCC2)CC1)c1ccccc1)N[C@H](C(=O)O)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1)c1ccccc1)C.Cl
• InChI: InChI=1S/C23H33N3O4.ClH/c1-3-16(2)19(21(28)29)25-22(30)23(17-8-5-4-6-9-17)11-14-26(15-12-23)20(27)18-10-7-13-24-18;/h4-6,8-9,16,18-19,24H,3,7,10-15H2,1-2H3,(H,25,30)(H,28,29);1H/t16?,18-,19-;/m0./s1
• InChIKey: UEFUCKKHEILNAA-DACWGNRLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269955
• PubChem CID: 44664679

理论计算性质

• Acid pKa: 3.6908646
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.37521678
• LogD (pH = 7.4): -0.37123492
• Log P: -0.37043124
• 摩尔折射率: 113.5518 cm^3
• 极化性: 44.64331 Å^3
• 极化表面积: 98.74 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