(4aS,8aR)-1-(3-hydroxypropyl)-6-(quinolin-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 343146
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1([C@H]2[C@H](CN(c3nc4c(cc3)cccc4)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H25N3O2/c24-13-3-11-23-18-10-12-22(14-16(18)7-9-20(23)25)19-8-6-15-4-1-2-5-17(15)21-19/h1-2,4-6,8,16,18,24H,3,7,9-14H2/t16-,18+/m0/s1
• InChIKey: IWOOHMNJRGYJBX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(quinolin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(quinolin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-quinolin-2-yloctahydro-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): 1.279065
• LogD (pH = 7.4): 1.7184564
• Log P: 1.7285249
• 摩尔折射率: 98.2415 cm^3
• 极化性: 38.70839 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.25
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4