1-[(4aR,8aS)-1-{[3-(benzyloxy)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]ethan-1-one

• ChemBase编号: 658214
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)C)CC2)CCC1)Cc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C24H30N2O2/c1-19(27)25-14-12-24-22(17-25)10-6-13-26(24)16-21-9-5-11-23(15-21)28-18-20-7-3-2-4-8-20/h2-5,7-9,11,15,22,24H,6,10,12-14,16-18H2,1H3/t22-,24+/m1/s1
• InChIKey: GTFPSKMWRGZSOU-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-{[3-(benzyloxy)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-{[3-(benzyloxy)phenyl]methyl}-octahydro-1,6-naphthyridin-6-yl]ethanone
• 别名: (4aR*,8aS*)-6-acetyl-1-[3-(benzyloxy)benzyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.01171078
• LogD (pH = 7.4): 1.6287498
• Log P: 3.1855042
• 摩尔折射率: 112.6846 cm^3
• 极化性: 43.985336 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5