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

• ChemBase编号: 626620
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(cc(cc3)OC)O)CC2)CCC1=O)CC1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CC1CCCCC1
• InChI: InChI=1S/C23H34N2O3/c1-28-20-9-7-19(22(26)13-20)16-24-12-11-21-18(15-24)8-10-23(27)25(21)14-17-5-3-2-4-6-17/h7,9,13,17-18,21,26H,2-6,8,10-12,14-16H2,1H3/t18-,21+/m1/s1
• InChIKey: JCXIXERXINSBSD-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.244858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13849488
• LogD (pH = 7.4): 1.3767135
• Log P: 2.1282935
• 摩尔折射率: 111.1522 cm^3
• 极化性: 43.45959 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.1
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4