(4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(3-methylphenyl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 849201
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cc(ccc3)C)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C21H30N2O3/c1-16-5-4-6-17(13-16)14-21(26)22-11-9-19-18(15-22)7-8-20(25)23(19)10-2-3-12-24/h4-6,13,18-19,24H,2-3,7-12,14-15H2,1H3/t18-,19+/m0/s1
• InChIKey: COTGGSZUHQETAD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(3-methylphenyl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(3-methylphenyl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-[(3-methylphenyl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1773102
• LogD (pH = 7.4): 1.1773107
• Log P: 1.1773107
• 摩尔折射率: 102.1871 cm^3
• 极化性: 39.452976 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.43
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6