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

• ChemBase编号: 403638
• 分子式: C27H33ClN2O4
• 平均质量: 485.01492
• 单一同位素质量: 484.21288523
• SMILES: N1([C@@H]2[C@@H](CN(C/C(=C/c3ccccc3)/Cl)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)/Cl)cc(c1OC)OC
• InChI: InChI=1S/C27H33ClN2O4/c1-32-24-14-20(15-25(33-2)27(24)34-3)16-30-23-11-12-29(17-21(23)9-10-26(30)31)18-22(28)13-19-7-5-4-6-8-19/h4-8,13-15,21,23H,9-12,16-18H2,1-3H3/b22-13-/t21-,23+/m1/s1
• InChIKey: WPZPCVHFVBYGIQ-XIKSMFTRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2Z)-2-chloro-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-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(2Z)-2-chloro-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): 1.5773184
• LogD (pH = 7.4): 3.2015033
• Log P: 3.538046
• 摩尔折射率: 136.0001 cm^3
• 极化性: 52.511185 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: 3.64
• LOG S: -3.71
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5