(3S)-N-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

• ChemBase编号: 213617
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: N1[C@H](C(=O)NCc2cc(OC)ccc2)Cc2c(C1)cccc2.Cl
• Canonical SMILES: COc1cccc(c1)CNC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C18H20N2O2.ClH/c1-22-16-8-4-5-13(9-16)11-20-18(21)17-10-14-6-2-3-7-15(14)12-19-17;/h2-9,17,19H,10-12H2,1H3,(H,20,21);1H/t17-;/m0./s1
• InChIKey: WTNYCSYNLNRULP-LMOVPXPDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269527
• PubChem CID: 44664595

理论计算性质

• Acid pKa: 15.218475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0723738
• LogD (pH = 7.4): 1.6487908
• Log P: 2.2449582
• 摩尔折射率: 86.2402 cm^3
• 极化性: 33.65129 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 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