(4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methyl-1,3-benzoxazol-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 457628
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc2c(o1)ccc(c2)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C20H27N3O3/c1-14-4-6-18-16(12-14)21-20(26-18)22-10-8-17-15(13-22)5-7-19(25)23(17)9-2-3-11-24/h4,6,12,15,17,24H,2-3,5,7-11,13H2,1H3/t15-,17+/m0/s1
• InChIKey: RQUFQZGDIKQROJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methyl-1,3-benzoxazol-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methyl-1,3-benzoxazol-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(5-methyl-1,3-benzoxazol-2-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0380569
• LogD (pH = 7.4): 2.0380661
• Log P: 2.0380664
• 摩尔折射率: 99.8309 cm^3
• 极化性: 39.189663 Å^3
• 极化表面积: 69.81 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5