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

• ChemBase编号: 469594
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CC=C(C)C)CCC1=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(=O)CC[C@H]3[C@@H]2CCN(C3)CC=C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C23H34N2O4/c1-16(2)8-10-24-11-9-19-18(15-24)6-7-22(26)25(19)14-17-12-20(27-3)23(29-5)21(13-17)28-4/h8,12-13,18-19H,6-7,9-11,14-15H2,1-5H3/t18-,19+/m1/s1
• InChIKey: VKRMJEZRVOSFTH-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(3-methylbut-2-en-1-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(3-methylbut-2-en-1-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(3-methyl-2-buten-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): -0.88008577
• LogD (pH = 7.4): 0.70641106
• Log P: 2.3281403
• 摩尔折射率: 115.4709 cm^3
• 极化性: 44.698486 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 2.42
• LOG S: -2.09
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4