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

• ChemBase编号: 500274
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1([C@H]2[C@H](CN(C(=O)CNC(=O)N)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C18H25N5O3/c19-18(26)21-11-17(25)22-9-7-15-13(12-22)4-5-16(24)23(15)10-6-14-3-1-2-8-20-14/h1-3,8,13,15H,4-7,9-12H2,(H3,19,21,26)/t13-,15+/m0/s1
• InChIKey: MJNPXDDTYHDKNL-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.715187
• LogD (pH = 7.4): -1.6717988
• Log P: -1.6712143
• 摩尔折射率: 94.7348 cm^3
• 极化性: 36.728905 Å^3
• 极化表面积: 108.63 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: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -1.17
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 5