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

• ChemBase编号: 679776
• 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(CC2)Cc2cc(CN(C)C)ccc2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)CN(C)C
• InChI: InChI=1S/C21H33N3O2/c1-22(2)14-17-5-3-6-18(13-17)15-23-11-9-20-19(16-23)7-8-21(26)24(20)10-4-12-25/h3,5-6,13,19-20,25H,4,7-12,14-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: GWTHNIXWGUYNIF-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-({3-[(dimethylamino)methyl]phenyl}methyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-({3-[(dimethylamino)methyl]phenyl}methyl)-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{3-[(dimethylamino)methyl]benzyl}-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.500574
• LogD (pH = 7.4): -2.2444565
• Log P: 0.7511624
• 摩尔折射率: 106.6635 cm^3
• 极化性: 41.37168 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7