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

• ChemBase编号: 861497
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCO)CC2)c(nc(o1)CC)C
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C18H27N3O4/c1-3-15-19-12(2)17(25-15)18(24)20-9-7-14-13(11-20)5-6-16(23)21(14)8-4-10-22/h13-14,22H,3-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: SJHJTZAYXWYBPU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0167766
• LogD (pH = 7.4): -1.0167755
• Log P: -1.0167755
• 摩尔折射率: 92.6959 cm^3
• 极化性: 35.23422 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.3
• LOG S: -1.95
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5