2-[(4aS,8aR)-1-(3-hydroxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-N-methylpyridine-4-carboxamide

• ChemBase编号: 436699
• 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(c3cc(C(=O)NC)ccn3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(c1)C(=O)NC
• InChI: InChI=1S/C18H26N4O3/c1-19-18(25)13-5-7-20-16(11-13)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,19,25)/t14-,15+/m0/s1
• InChIKey: CCADSBHTHKSDHS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-1-(3-hydroxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-[(4aS,8aR)-1-(3-hydroxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-N-methylpyridine-4-carboxamide
• 别名: 2-[(4aS*,8aR*)-1-(3-hydroxypropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.212068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.63445574
• LogD (pH = 7.4): -0.5733279
• Log P: -0.5724858
• 摩尔折射率: 96.1384 cm^3
• 极化性: 35.913143 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: -2.48
• LOG S: -0.92
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5