(4aR,8aS)-6-{[3-(benzyloxy)phenyl]methyl}-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 477741
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(OCc3ccccc3)ccc2)CCC1=O)CCOC
• Canonical SMILES: COCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-29-15-14-27-24-12-13-26(18-22(24)10-11-25(27)28)17-21-8-5-9-23(16-21)30-19-20-6-3-2-4-7-20/h2-9,16,22,24H,10-15,17-19H2,1H3/t22-,24+/m1/s1
• InChIKey: FYZKEEQEQZJDRL-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[3-(benzyloxy)phenyl]methyl}-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[3-(benzyloxy)phenyl]methyl}-1-(2-methoxyethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[3-(benzyloxy)benzyl]-1-(2-methoxyethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.059075274
• LogD (pH = 7.4): 1.6489933
• Log P: 2.9597342
• 摩尔折射率: 119.0824 cm^3
• 极化性: 46.50598 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7