1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 428763
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3ccc(cc3)OC)CC2)CCC1)C(=O)COc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C26H32N2O4/c1-19-5-9-23(10-6-19)32-18-26(30)28-14-3-4-21-17-27(15-13-24(21)28)25(29)16-20-7-11-22(31-2)12-8-20/h5-12,21,24H,3-4,13-18H2,1-2H3/t21-,24+/m1/s1
• InChIKey: TWPNMRSEQYFGST-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylphenoxy)ethanone
• 别名: (4aR*,8aS*)-6-[(4-methoxyphenyl)acetyl]-1-[(4-methylphenoxy)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 极化性: 47.937206 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
• Acid pKa: 16.55209
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8281171
• LogD (pH = 7.4): 2.8281171
• Log P: 2.8281171
• 摩尔折射率: 123.4558 cm^3

Provided by Chembridge

• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.88