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

• ChemBase编号: 543232
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnc(cc2)OCC)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(nc1)OCC
• InChI: InChI=1S/C19H29N3O3/c1-2-25-18-6-4-15(12-20-18)13-21-10-8-17-16(14-21)5-7-19(24)22(17)9-3-11-23/h4,6,12,16-17,23H,2-3,5,7-11,13-14H2,1H3/t16-,17+/m0/s1
• InChIKey: XSHQBUSHMLWCPQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(6-ethoxypyridin-3-yl)methyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(6-ethoxypyridin-3-yl)methyl]-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(6-ethoxypyridin-3-yl)methyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2190742
• LogD (pH = 7.4): -0.4453212
• Log P: 0.3856874
• 摩尔折射率: 97.4892 cm^3
• 极化性: 37.791317 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.65
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7