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

• ChemBase编号: 702990
• 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(onc1CC)C
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1c(C)onc1CC
• InChI: InChI=1S/C18H27N3O4/c1-3-14-17(12(2)25-19-14)18(24)20-9-7-15-13(11-20)5-6-16(23)21(15)8-4-10-22/h13,15,22H,3-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: RAHPNQZQGXDHCY-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.932507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4376334
• LogD (pH = 7.4): -0.4376261
• Log P: -0.437626
• 摩尔折射率: 94.26 cm^3
• 极化性: 35.23118 Å^3

Provided by Chembridge

• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.57