(2S)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanamide hydrochloride

• ChemBase编号: 212232
• 分子式: C24H32ClN3O3
• 平均质量: 445.98218
• 单一同位素质量: 445.21321958
• SMILES: N(C(=O)[C@H]1NCc2c(C1)cccc2)[C@H](C(=O)NCc1ccc(cc1)OC)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)NCc1ccc(cc1)OC)NC(=O)[C@H]1NCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C24H31N3O3.ClH/c1-4-16(2)22(24(29)26-14-17-9-11-20(30-3)12-10-17)27-23(28)21-13-18-7-5-6-8-19(18)15-25-21;/h5-12,16,21-22,25H,4,13-15H2,1-3H3,(H,26,29)(H,27,28);1H/t16?,21-,22-;/m0./s1
• InChIKey: OGOUHMQTMRJLHG-KSNQKOBFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanamide hydrochloride
• IUPAC传统名: (2S)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanamide hydrochloride

登记号

• PubChem SID: 164268142
• PubChem CID: 52994150

理论计算性质

• Acid pKa: 12.428406
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.99535304
• LogD (pH = 7.4): 2.646723
• Log P: 3.040503
• 摩尔折射率: 117.1342 cm^3
• 极化性: 45.903896 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8
• 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