(4aR,8aS)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 658275
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)O)OC)CCC1=O)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCCN1CCCC1=O
• InChI: InChI=1S/C23H33N3O4/c1-30-21-14-17(5-7-20(21)27)15-24-13-9-19-18(16-24)6-8-23(29)26(19)12-3-11-25-10-2-4-22(25)28/h5,7,14,18-19,27H,2-4,6,8-13,15-16H2,1H3/t18-,19+/m1/s1
• InChIKey: UWOLWTRKOXQBQK-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.94336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2925184
• LogD (pH = 7.4): -0.5304331
• Log P: 0.36497918
• 摩尔折射率: 115.4582 cm^3
• 极化性: 44.684113 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.23
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6