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

• ChemBase编号: 342822
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2ccccc2)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)cc(c1OC)OC
• InChI: InChI=1S/C27H34N2O4/c1-31-24-16-21(17-25(32-2)27(24)33-3)18-29-23-13-15-28(19-22(23)11-12-26(29)30)14-7-10-20-8-5-4-6-9-20/h4-10,16-17,22-23H,11-15,18-19H2,1-3H3/b10-7+/t22-,23+/m1/s1
• InChIKey: KRXVHDREOFRQPX-ROOIWUQASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2E)-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)-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)-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): 0.33567196
• LogD (pH = 7.4): 2.063176
• Log P: 3.301283
• 摩尔折射率: 131.2839 cm^3
• 极化性: 50.685196 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: 3.09
• LOG S: -3.31
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5