(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1,3-dihydroxypropan-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 427721
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1([C@H]2[C@H](CN(CC2)C(CO)CO)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: OCC(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC1=CCCCC1)CO
• InChI: InChI=1S/C19H32N2O3/c22-13-17(14-23)20-10-9-18-16(12-20)6-7-19(24)21(18)11-8-15-4-2-1-3-5-15/h4,16-18,22-23H,1-3,5-14H2/t16-,18+/m0/s1
• InChIKey: XNIONNWGEUOVAZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1,3-dihydroxypropan-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1,3-dihydroxypropan-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-[2-hydroxy-1-(hydroxymethyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.738324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5514638
• LogD (pH = 7.4): -0.8446216
• Log P: 0.47031653
• 摩尔折射率: 95.8783 cm^3
• 极化性: 37.272602 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.42
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6