(4aR,8aS)-1-(cyclohexylmethyl)-6-[(2-hydroxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 772767
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(O)cccc3)CC2)CCC1=O)CC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)Cc1ccccc1O
• InChI: InChI=1S/C22H32N2O2/c25-21-9-5-4-8-19(21)16-23-13-12-20-18(15-23)10-11-22(26)24(20)14-17-6-2-1-3-7-17/h4-5,8-9,17-18,20,25H,1-3,6-7,10-16H2/t18-,20+/m1/s1
• InChIKey: PZGZDPCMDPBSME-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(cyclohexylmethyl)-6-[(2-hydroxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(cyclohexylmethyl)-6-[(2-hydroxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(cyclohexylmethyl)-6-(2-hydroxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.3048935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08151575
• LogD (pH = 7.4): 1.2897134
• Log P: 2.1190894
• 摩尔折射率: 104.689 cm^3
• 极化性: 40.946568 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -2.25
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4