(4aS,8aR)-1-(3-hydroxypropyl)-6-[2-(methylamino)pyridine-4-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 684587
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(ncc3)NC)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C18H26N4O3/c1-19-16-11-13(5-7-20-16)18(25)21-9-6-15-14(12-21)3-4-17(24)22(15)8-2-10-23/h5,7,11,14-15,23H,2-4,6,8-10,12H2,1H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: JSTFFHWQPCQNLK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[2-(methylamino)pyridine-4-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[2-(methylamino)pyridine-4-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[2-(methylamino)isonicotinoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0732131
• LogD (pH = 7.4): -0.98532873
• Log P: -0.9840755
• 摩尔折射率: 96.8003 cm^3
• 极化性: 35.913715 Å^3
• 极化表面积: 85.77 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: 2
• Log P: -0.45
• LOG S: -2.65
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5