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

• ChemBase编号: 840127
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3occc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccco1
• InChI: InChI=1S/C18H26N2O4/c21-11-2-9-20-16-8-10-19(13-14(16)4-6-18(20)23)17(22)7-5-15-3-1-12-24-15/h1,3,12,14,16,21H,2,4-11,13H2/t14-,16+/m0/s1
• InChIKey: RSKPXIVXSHCWDB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(2-furyl)propanoyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50456613
• LogD (pH = 7.4): -0.5045655
• Log P: -0.5045655
• 摩尔折射率: 89.6472 cm^3
• 极化性: 34.597645 Å^3
• 极化表面积: 73.99 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: 0.8
• LOG S: -2.32
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6