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

• ChemBase编号: 440654
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3sccc3)CC2)ncoc1C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1ncoc1C
• InChI: InChI=1S/C19H23N3O3S/c1-13-18(20-12-25-13)19(24)21-8-7-16-14(11-21)4-5-17(23)22(16)9-6-15-3-2-10-26-15/h2-3,10,12,14,16H,4-9,11H2,1H3/t14-,16+/m0/s1
• InChIKey: WHROKPZDXUUTCJ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.249822
• LogD (pH = 7.4): 1.2498223
• Log P: 1.2498223
• 摩尔折射率: 99.1472 cm^3
• 极化性: 37.401814 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.76
• LOG S: -2.57
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4