(4aR,8aS)-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 351030
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: N1([C@@H]2[C@@H](CN(C/C(=C/c3ccccc3)/C)CC2)CCC1=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(=O)CC[C@H]3[C@@H]2CCN(C3)C/C(=C/c2ccccc2)/C)cc(c1OC)OC
• InChI: InChI=1S/C28H36N2O4/c1-20(14-21-8-6-5-7-9-21)17-29-13-12-24-23(19-29)10-11-27(31)30(24)18-22-15-25(32-2)28(34-4)26(16-22)33-3/h5-9,14-16,23-24H,10-13,17-19H2,1-4H3/b20-14+/t23-,24+/m1/s1
• InChIKey: HYAZFLGFQYKDEE-LXENARQHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-1-(3,4,5-trimethoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38473955
• LogD (pH = 7.4): 2.0127509
• Log P: 3.544644
• 摩尔折射率: 135.5659 cm^3
• 极化性: 52.527935 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.41
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5