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

• ChemBase编号: 531786
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nccc3)N)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C18H28N4O2/c1-24-11-3-9-22-16-7-10-21(12-14(16)5-6-17(22)23)13-15-4-2-8-20-18(15)19/h2,4,8,14,16H,3,5-7,9-13H2,1H3,(H2,19,20)/t14-,16+/m0/s1
• InChIKey: YPIYFYZNSIIPIU-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7848797
• LogD (pH = 7.4): -0.9716727
• Log P: 7.51266E-4
• 摩尔折射率: 95.729 cm^3
• 极化性: 36.47918 Å^3
• 极化表面积: 71.69 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: 0.47
• LOG S: -2.03
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 6