4-[({1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid hydrochloride

• ChemBase编号: 206627
• 分子式: C25H35ClN4O4
• 平均质量: 491.0228
• 单一同位素质量: 490.2346833
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1)N.Cl
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)N)NCC1CCC(CC1)C(=O)O.Cl
• InChI: InChI=1S/C25H34N4O4.ClH/c26-21(13-19-15-27-22-4-2-1-3-20(19)22)24(31)29-11-9-17(10-12-29)23(30)28-14-16-5-7-18(8-6-16)25(32)33;/h1-4,15-18,21,27H,5-14,26H2,(H,28,30)(H,32,33);1H/t16?,18?,21-;/m0./s1
• InChIKey: XTNOBAHTFTWPGB-KRJQLNNZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid hydrochloride
• IUPAC传统名: 4-[({1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid hydrochloride

登记号

• PubChem SID: 164262537
• PubChem CID: 52994008

理论计算性质

• Acid pKa: 3.966802
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.62265474
• LogD (pH = 7.4): -0.711919
• Log P: -0.6186796
• 摩尔折射率: 124.9041 cm^3
• 极化性: 49.831493 Å^3
• 极化表面积: 128.52 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
• 简要说明: 2 Isomers
• 分类: Rare Derivatives of Natural Compounds