(4aS,8aR)-1-(3-hydroxypropyl)-6-[3-(pyridin-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 752987
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3ccncc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H27N3O3/c23-13-1-11-22-17-8-12-21(14-16(17)3-5-19(22)25)18(24)4-2-15-6-9-20-10-7-15/h6-7,9-10,16-17,23H,1-5,8,11-14H2/t16-,17+/m0/s1
• InChIKey: ARCYLZOARNJRKI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[3-(pyridin-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[3-(pyridin-4-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(3-pyridin-4-ylpropanoyl)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): -0.7431434
• LogD (pH = 7.4): -0.6283181
• Log P: -0.6265771
• 摩尔折射率: 94.9454 cm^3
• 极化性: 36.805317 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 0.14
• LOG S: -1.85
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6