(4aS,8aR)-1-(3-aminopropyl)-6-{[6-(dimethylamino)pyridin-3-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 520021
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnc(N(C)C)cc2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H31N5O/c1-22(2)18-6-4-15(12-21-18)13-23-11-8-17-16(14-23)5-7-19(25)24(17)10-3-9-20/h4,6,12,16-17H,3,5,7-11,13-14,20H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ANKYSKUBKPSAPP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-{[6-(dimethylamino)pyridin-3-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-{[6-(dimethylamino)pyridin-3-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-{[6-(dimethylamino)pyridin-3-yl]methyl}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): -5.6991515
• LogD (pH = 7.4): -3.200037
• Log P: 0.18771277
• 摩尔折射率: 102.3635 cm^3
• 极化性: 39.151234 Å^3
• 极化表面积: 65.7 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: 0.68
• LOG S: -2.3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 6