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

• ChemBase编号: 486377
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(cc2)OC)CCC1=O)CCOC
• Canonical SMILES: COCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O3/c1-23-12-11-21-18-9-10-20(14-16(18)5-8-19(21)22)13-15-3-6-17(24-2)7-4-15/h3-4,6-7,16,18H,5,8-14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: ZTIYPEADVOCWSL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(4-methoxybenzyl)-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): -1.7987025
• LogD (pH = 7.4): -0.0970576
• Log P: 1.2352611
• 摩尔折射率: 94.4698 cm^3
• 极化性: 36.910297 Å^3
• 极化表面积: 42.01 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: 2.0
• LOG S: -1.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4