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

• ChemBase编号: 448495
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)CNC(=O)N)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c20-19(26)21-12-18(25)22-10-9-16-15(13-22)6-7-17(24)23(16)11-8-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H3,20,21,26)/t15-,16+/m0/s1
• InChIKey: BRVUPTQLJSFXGZ-JKSUJKDBSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 14.919793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4833656
• LogD (pH = 7.4): -0.48336536
• Log P: -0.48336536
• 摩尔折射率: 97.4695 cm^3
• 极化性: 37.599026 Å^3
• 极化表面积: 95.74 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: 3
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.42
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5