(4aS,8aR)-6-(3-ethyl-1,2-oxazole-5-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 477937
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C19H25N5O3/c1-2-14-9-17(27-22-14)19(26)23-7-6-16-13(11-23)3-4-18(25)24(16)8-5-15-10-20-12-21-15/h9-10,12-13,16H,2-8,11H2,1H3,(H,20,21)/t13-,16+/m0/s1
• InChIKey: VJWOSZFSFHRPFX-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-ethyl-1,2-oxazole-5-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-ethyl-1,2-oxazole-5-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-ethylisoxazol-5-yl)carbonyl]-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• LOG S: -2.36
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -1.0

JChem

• 摩尔折射率: 99.5747 cm^3
• 极化性: 37.407753 Å^3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9515761
• LogD (pH = 7.4): -0.21456163
• Log P: -0.1625562