2-{[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-decahydro-1,6-naphthyridin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 706565
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: [C@@]12([C@H](N(Cc3cc(=O)c(co3)OC)CCC2)CCN(C1)CCC)CO
• Canonical SMILES: CCCN1CC[C@@H]2[C@](C1)(CO)CCCN2Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C19H30N2O4/c1-3-7-20-9-5-18-19(13-20,14-22)6-4-8-21(18)11-15-10-16(23)17(24-2)12-25-15/h10,12,18,22H,3-9,11,13-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: CLQHUSAAFQONCI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-decahydro-1,6-naphthyridin-1-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-hexahydro-2H-1,6-naphthyridin-1-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[(4aS*,8aR*)-4a-(hydroxymethyl)-6-propyloctahydro-1,6-naphthyridin-1(2H)-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 15.023598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5557141
• LogD (pH = 7.4): -0.68150085
• Log P: 0.88916814
• 摩尔折射率: 99.8708 cm^3
• 极化性: 38.191124 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.08
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6