(4aS,8aR)-6-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 707575
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cc(no3)O)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H27N3O5/c1-25-10-2-8-21-15-7-9-20(12-13(15)3-5-18(21)24)17(23)6-4-14-11-16(22)19-26-14/h11,13,15H,2-10,12H2,1H3,(H,19,22)/t13-,15+/m0/s1
• InChIKey: LDGPWXZJPSJLSA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.471521
• LogD (pH = 7.4): -1.6820422
• Log P: -0.3462469
• 摩尔折射率: 95.6214 cm^3
• 极化性: 36.302254 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.4
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7