(4aS,8aR)-6-[2-(benzyloxy)acetyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 531733
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1([C@H]2[C@H](CN(C(=O)COCc3ccccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)COCc1ccccc1
• InChI: InChI=1S/C21H30N2O4/c1-26-13-5-11-23-19-10-12-22(14-18(19)8-9-20(23)24)21(25)16-27-15-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3/t18-,19+/m0/s1
• InChIKey: OOJIKYPCRZEIRN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(benzyloxy)acetyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(benzyloxy)acetyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(benzyloxy)acetyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.804434
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50566447
• LogD (pH = 7.4): 0.5056649
• Log P: 0.5056649
• 摩尔折射率: 103.5966 cm^3
• 极化性: 40.302998 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8