(4aS,8aR)-6-(2-hydroxyacetyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 571750
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1([C@H]2[C@H](CN(C(=O)CO)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: OCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C15H22N4O3/c20-9-15(22)18-5-4-13-11(8-18)1-2-14(21)19(13)6-3-12-7-16-10-17-12/h7,10-11,13,20H,1-6,8-9H2,(H,16,17)/t11-,13+/m0/s1
• InChIKey: BWBNGIBRLUOQQO-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.989715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7394502
• LogD (pH = 7.4): -2.0024369
• Log P: -1.9504312
• 摩尔折射率: 80.0685 cm^3
• 极化性: 30.887589 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.75
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4