(4aS,8aR)-1-(2-aminoethyl)-6-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 321802
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2[C@H](CN(Cc3c(OCC(=C)C)cccc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccccc1OCC(=C)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)15-26-20-6-4-3-5-18(20)14-23-11-9-19-17(13-23)7-8-21(25)24(19)12-10-22/h3-6,17,19H,1,7-15,22H2,2H3/t17-,19+/m0/s1
• InChIKey: HFKHXUYJBWYAEQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.385461
• LogD (pH = 7.4): -1.4409807
• Log P: 1.4598639
• 摩尔折射率: 104.8208 cm^3
• 极化性: 41.193737 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7