(4aS,8aR)-1-(2-aminoethyl)-6-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 697389
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(CC(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)c(onc1C)C
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H26N4O3/c1-11-14(12(2)24-19-11)9-17(23)20-7-5-15-13(10-20)3-4-16(22)21(15)8-6-18/h13,15H,3-10,18H2,1-2H3/t13-,15+/m0/s1
• InChIKey: HKCHHCQVVVAVHU-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(3,5-dimethylisoxazol-4-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): -4.2650824
• LogD (pH = 7.4): -3.0651014
• Log P: -1.324838
• 摩尔折射率: 90.4766 cm^3
• 极化性: 34.468906 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.73
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4