(2S)-2-amino-3-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

• ChemBase编号: 676798
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)[C@H](Cc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)C[C@@H](C(=O)NCc1c(C)ncc2c1CCNC2)N
• InChI: InChI=1S/C20H26N4O2/c1-13-18(17-7-8-22-10-15(17)11-23-13)12-24-20(25)19(21)9-14-3-5-16(26-2)6-4-14/h3-6,11,19,22H,7-10,12,21H2,1-2H3,(H,24,25)/t19-/m0/s1
• InChIKey: MVSMRPAQKVJWIJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• IUPAC传统名: (2S)-2-amino-3-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• 别名: O-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 15.09065
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.8708143
• LogD (pH = 7.4): -1.6457886
• Log P: 0.5730854
• 摩尔折射率: 101.9032 cm^3
• 极化性: 39.64182 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.25
• LOG S: -2.01
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6