(4aS,8aR)-6-(1,3-dihydroxypropan-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 495166
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1([C@H]2[C@H](CN(CC2)C(CO)CO)CCC1=O)CCCn1cncc1
• Canonical SMILES: OCC(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCn1cncc1)CO
• InChI: InChI=1S/C17H28N4O3/c22-11-15(12-23)20-8-4-16-14(10-20)2-3-17(24)21(16)7-1-6-19-9-5-18-13-19/h5,9,13-16,22-23H,1-4,6-8,10-12H2/t14-,16+/m0/s1
• InChIKey: CPONITSVWPSMJT-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1,3-dihydroxypropan-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1,3-dihydroxypropan-2-yl)-1-[3-(imidazol-1-yl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[2-hydroxy-1-(hydroxymethyl)ethyl]-1-[3-(1H-imidazol-1-yl)propyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.738324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.192732
• LogD (pH = 7.4): -3.021719
• Log P: -1.6381155
• 摩尔折射率: 91.4112 cm^3
• 极化性: 35.470943 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.01
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7