(4aS,8aR)-6-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 590706
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1([C@H]2[C@H](CN(C3CCN(Cc4occc4)CC3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H33N3O2/c1-2-10-24-20-9-13-23(15-17(20)5-6-21(24)25)18-7-11-22(12-8-18)16-19-4-3-14-26-19/h3-4,14,17-18,20H,2,5-13,15-16H2,1H3/t17-,20+/m0/s1
• InChIKey: NQMVLWLFUOBTIQ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[1-(2-furylmethyl)piperidin-4-yl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2038317
• LogD (pH = 7.4): -1.1594989
• Log P: 1.406291
• 摩尔折射率: 104.0777 cm^3
• 极化性: 40.57073 Å^3
• 极化表面积: 39.93 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: 0
• Log P: 2.67
• LOG S: -4.1
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5