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

• ChemBase编号: 596548
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cc(O)ccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C20H28N2O4/c1-26-11-3-9-22-18-8-10-21(14-16(18)6-7-19(22)24)20(25)13-15-4-2-5-17(23)12-15/h2,4-5,12,16,18,23H,3,6-11,13-14H2,1H3/t16-,18+/m0/s1
• InChIKey: IROHTXSDRCFQLL-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48603755
• LogD (pH = 7.4): 0.4821507
• Log P: 0.48608783
• 摩尔折射率: 99.2334 cm^3
• 极化性: 38.381104 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.13
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6