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

• ChemBase编号: 752644
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(OCC=C)ccc2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)OCC=C
• InChI: InChI=1S/C21H30N2O3/c1-2-13-26-19-6-3-5-17(14-19)15-22-11-9-20-18(16-22)7-8-21(25)23(20)10-4-12-24/h2-3,5-6,14,18,20,24H,1,4,7-13,15-16H2/t18-,20+/m0/s1
• InChIKey: ILTOEWRONDQNPO-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(allyloxy)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): -1.6357456
• LogD (pH = 7.4): 0.07220815
• Log P: 1.3833442
• 摩尔折射率: 103.7467 cm^3
• 极化性: 40.27891 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8