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

• ChemBase编号: 526654
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccccc2)CCC1=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(=O)CC[C@H]3[C@@H]2CCN(C3)Cc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C25H32N2O4/c1-29-22-13-19(14-23(30-2)25(22)31-3)16-27-21-11-12-26(15-18-7-5-4-6-8-18)17-20(21)9-10-24(27)28/h4-8,13-14,20-21H,9-12,15-17H2,1-3H3/t20-,21+/m1/s1
• InChIKey: CZNQGAJYTJCEHA-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-benzyl-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): -0.5581479
• LogD (pH = 7.4): 0.9840627
• Log P: 2.6913671
• 摩尔折射率: 120.9653 cm^3
• 极化性: 47.16499 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: 2.63
• LOG S: -2.26
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4