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

• ChemBase编号: 363489
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(cc2)C)CCC1=O)CCOC
• Canonical SMILES: COCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O2/c1-15-3-5-16(6-4-15)13-20-10-9-18-17(14-20)7-8-19(22)21(18)11-12-23-2/h3-6,17-18H,7-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: OYDAUGSAURIUCU-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3265855
• LogD (pH = 7.4): 0.23455149
• Log P: 1.9063537
• 摩尔折射率: 93.0478 cm^3
• 极化性: 36.159523 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: 2.58
• LOG S: -1.22
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4