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

• ChemBase编号: 548097
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2occc2)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/c2ccco2)cc(c1OC)OC
• InChI: InChI=1S/C25H32N2O5/c1-29-22-14-18(15-23(30-2)25(22)31-3)16-27-21-10-12-26(17-19(21)8-9-24(27)28)11-4-6-20-7-5-13-32-20/h4-7,13-15,19,21H,8-12,16-17H2,1-3H3/b6-4+/t19-,21+/m1/s1
• InChIKey: PTEOULBJSBSHCX-CMVQJDTNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2E)-3-(furan-2-yl)prop-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-(furan-2-yl)prop-2-en-1-yl]-1-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(2E)-3-(2-furyl)-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): -0.1591733
• LogD (pH = 7.4): 1.6102033
• Log P: 2.3615296
• 摩尔折射率: 123.6748 cm^3
• 极化性: 47.55753 Å^3
• 极化表面积: 64.38 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: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.58
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 5