(4aS,8aR)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 378631
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: c1(c(c(on1)C)CO)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCSC)CC1
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1noc(c1CO)C
• InChI: InChI=1S/C18H27N3O4S/c1-12-14(11-22)17(19-25-12)18(24)20-8-6-15-13(10-20)4-5-16(23)21(15)7-3-9-26-2/h13,15,22H,3-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: DEOAJWJWOBKJEL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[4-(hydroxymethyl)-5-methylisoxazol-3-yl]carbonyl}-1-[3-(methylthio)propyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.636727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.012653295
• LogD (pH = 7.4): -0.012653098
• Log P: -0.012652841
• 摩尔折射率: 102.1651 cm^3
• 极化性: 38.371006 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.26
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6