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

• ChemBase编号: 736065
• 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)CCNC
• Canonical SMILES: CNCCN1C(=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)20-7-5-15-13(11-20)3-4-16(22)21(15)8-6-18-2/h9,13,15,18H,3-8,10-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: WUSBGHMGIRTCLY-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-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): -4.3525395
• LogD (pH = 7.4): -3.3011968
• Log P: -1.1718178
• 摩尔折射率: 89.979 cm^3
• 极化性: 34.544163 Å^3
• 极化表面积: 78.68 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: -0.48
• LOG S: -2.54
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5