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

• ChemBase编号: 213966
• 分子式: C28H36ClN3O4
• 平均质量: 514.05614
• 单一同位素质量: 513.23943433
• SMILES: C(=O)(C1(CCN(C(=O)[C@H]2NCc3c(C2)cccc3)CC1)c1ccccc1)N[C@H](C(=O)O)CC(C)C.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@H]1NCc2c(C1)cccc2)c1ccccc1)C.Cl
• InChI: InChI=1S/C28H35N3O4.ClH/c1-19(2)16-24(26(33)34)30-27(35)28(22-10-4-3-5-11-22)12-14-31(15-13-28)25(32)23-17-20-8-6-7-9-21(20)18-29-23;/h3-11,19,23-24,29H,12-18H2,1-2H3,(H,30,35)(H,33,34);1H/t23-,24-;/m0./s1
• InChIKey: ZZIDQVKOAZBNAO-UKOKCHKQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269876
• PubChem CID: 44665866

理论计算性质

• Acid pKa: 3.694533
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9115906
• LogD (pH = 7.4): 0.81133825
• Log P: 0.91204315
• 摩尔折射率: 134.01 cm^3
• 极化性: 52.37758 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: false

分子性质

产品相关信息

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