(2S)-2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylacetamide

• ChemBase编号: 512824
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)[C@H](c1ccccc1)O
• Canonical SMILES: O=C([C@H](c1ccccc1)O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N3O2/c1-12-16(15-7-8-19-9-14(15)10-20-12)11-21-18(23)17(22)13-5-3-2-4-6-13/h2-6,10,17,19,22H,7-9,11H2,1H3,(H,21,23)/t17-/m0/s1
• InChIKey: WLTARRHUARMINE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylacetamide
• IUPAC传统名: (2S)-2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylacetamide
• 别名: (2S)-2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.43815
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4798713
• LogD (pH = 7.4): -0.9476358
• Log P: 0.5489773
• 摩尔折射率: 89.0275 cm^3
• 极化性: 34.369427 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.5
• LOG S: -0.6
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4