1-{2-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-1-methylurea

• ChemBase编号: 547060
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN(C(=O)N)C)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: NC(=O)N(CC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O3/c1-22(20(21)27)14-19(26)23-11-10-17-16(13-23)7-8-18(25)24(17)12-9-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H2,21,27)/t16-,17+/m0/s1
• InChIKey: LEHUNUDZUMNMRD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-1-methylurea
• IUPAC传统名: 1-{2-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}-1-methylurea
• 别名: N-methyl-N-{2-oxo-2-[(4aS*,8aR*)-2-oxo-1-(2-phenylethyl)octahydro-1,6-naphthyridin-6(2H)-yl]ethyl}urea

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.66
• LOG S: -2.48
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.25968954
• LogD (pH = 7.4): -0.25968927
• Log P: -0.25968927
• 摩尔折射率: 102.3662 cm^3
• 极化性: 39.434994 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.783894
• 质子受体: 3
• 质子供体: 1