(4aR,8aS)-1-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 340217
• 分子式: C31H33N3O
• 平均质量: 463.61322
• 单一同位素质量: 463.26236269
• SMILES: N1([C@@H]2[C@@H](CN(Cc3[nH]c4c(c3)cccc4)CC2)CCC1=O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC(c1ccccc1)c1ccccc1)CCN(C2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C31H33N3O/c35-31-16-15-26-20-33(21-27-19-25-13-7-8-14-29(25)32-27)18-17-30(26)34(31)22-28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,19,26,28,30,32H,15-18,20-22H2/t26-,30+/m1/s1
• InChIKey: JXPNFJWFMGZSQD-VIZCGCQYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.660728
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9764563
• LogD (pH = 7.4): 3.6941154
• Log P: 4.970582
• 摩尔折射率: 141.8613 cm^3
• 极化性: 56.367214 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 5.42
• LOG S: -5.17
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6