3-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 506790
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CN(CC3)C/C=C/c3ccccc3)CCC2)c2c(oc1)CCCC2=O
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCC[C@H]2[C@H]1CCN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H30N2O3/c29-23-11-4-12-24-25(23)21(18-31-24)26(30)28-15-6-10-20-17-27(16-13-22(20)28)14-5-9-19-7-2-1-3-8-19/h1-3,5,7-9,18,20,22H,4,6,10-17H2/b9-5+/t20-,22-/m1/s1
• InChIKey: XHAAZIRQSMZZHF-BPCMGAEPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[(4aR*,8aR*)-6-[(2E)-3-phenyl-2-propen-1-yl]octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.0108948
• LogD (pH = 7.4): 2.7433522
• Log P: 3.2950106
• 摩尔折射率: 123.4115 cm^3
• 极化性: 46.473785 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.038217
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 3.41
• LOG S: -4.06
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4