(4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 726771
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3onc(c3)C)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C17H26N4O3/c1-12-9-14(24-19-12)10-17(23)20-8-5-15-13(11-20)3-4-16(22)21(15)7-2-6-18/h9,13,15H,2-8,10-11,18H2,1H3/t13-,15+/m0/s1
• InChIKey: JMBPMMLXZJFLQI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(3-methylisoxazol-5-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.552963
• LogD (pH = 7.4): -3.828648
• Log P: -1.5444385
• 摩尔折射率: 90.0698 cm^3
• 极化性: 34.544163 Å^3
• 极化表面积: 92.67 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.52
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5