1-[(4aR,8aR)-6-[2-(3-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethan-1-one

• ChemBase编号: 668917
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N1(C(=O)C(c2ccccc2)OC)[C@H]2[C@@H](CN(C(=O)Cc3cc(OC)ccc3)CC2)CCC1
• Canonical SMILES: COC(C(=O)N1CCC[C@H]2[C@H]1CCN(C2)C(=O)Cc1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C26H32N2O4/c1-31-22-12-6-8-19(16-22)17-24(29)27-15-13-23-21(18-27)11-7-14-28(23)26(30)25(32-2)20-9-4-3-5-10-20/h3-6,8-10,12,16,21,23,25H,7,11,13-15,17-18H2,1-2H3/t21-,23-,25?/m1/s1
• InChIKey: FERYSFQOADKJLH-HDOOXHBUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-6-[2-(3-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-6-[2-(3-methoxyphenyl)acetyl]-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
• 别名: (4aR*,8aR*)-1-[methoxy(phenyl)acetyl]-6-[(3-methoxyphenyl)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5600998
• LogD (pH = 7.4): 2.5601
• Log P: 2.5601
• 摩尔折射率: 123.2638 cm^3
• 极化性: 48.02394 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.58
• LOG S: -3.68
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4