(4aS,8aR)-6-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 577090
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN(CCOC)C)CC2)CCC1=O)CC(C)C
• Canonical SMILES: COCCN(CC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C)C
• InChI: InChI=1S/C18H33N3O3/c1-14(2)11-21-16-7-8-20(12-15(16)5-6-17(21)22)18(23)13-19(3)9-10-24-4/h14-16H,5-13H2,1-4H3/t15-,16+/m0/s1
• InChIKey: MHHISRJHNSHZAL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[N-(2-methoxyethyl)-N-methylglycyl]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): -1.680502
• LogD (pH = 7.4): -0.18519036
• Log P: 0.031155262
• 摩尔折射率: 94.8384 cm^3
• 极化性: 37.071556 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.27
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7