(4aR,8aS)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 473714
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)OC)OCC)CCC1=O)CCOC
• Canonical SMILES: COCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C21H32N2O4/c1-4-27-20-13-16(5-7-19(20)26-3)14-22-10-9-18-17(15-22)6-8-21(24)23(18)11-12-25-2/h5,7,13,17-18H,4,6,8-12,14-15H2,1-3H3/t17-,18+/m1/s1
• InChIKey: AHPADJXWTBXPMS-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(3-ethoxy-4-methoxybenzyl)-1-(2-methoxyethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3592924
• LogD (pH = 7.4): 0.4054605
• Log P: 1.4343978
• 摩尔折射率: 105.6816 cm^3
• 极化性: 41.274998 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -0.99
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4