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

• ChemBase编号: 683114
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1([C@H]2[C@H](CN(Cc3onc(c3)CC)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: CCc1noc(c1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C20H27N3O2S/c1-2-16-12-17(25-21-16)14-22-9-8-19-15(13-22)5-6-20(24)23(19)10-7-18-4-3-11-26-18/h3-4,11-12,15,19H,2,5-10,13-14H2,1H3/t15-,19+/m0/s1
• InChIKey: BIPDVKFQUYUNFA-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-ethylisoxazol-5-yl)methyl]-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): -0.01721701
• LogD (pH = 7.4): 1.7503235
• Log P: 2.482376
• 摩尔折射率: 103.8689 cm^3
• 极化性: 39.703762 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6