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

• ChemBase编号: 317859
• 分子式: C26H41N3O4
• 平均质量: 459.62144
• 单一同位素质量: 459.30970681
• SMILES: N1([C@@H]2[C@@H](CN(C3CCN(CC3)CCC)CC2)CCC1=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCN1CCC(CC1)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H41N3O4/c1-5-11-27-12-8-21(9-13-27)28-14-10-22-20(18-28)6-7-25(30)29(22)17-19-15-23(31-2)26(33-4)24(16-19)32-3/h15-16,20-22H,5-14,17-18H2,1-4H3/t20-,22+/m1/s1
• InChIKey: MYOAVNZXDRQKAI-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(1-propylpiperidin-4-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(1-propylpiperidin-4-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(1-propyl-4-piperidinyl)-1-(3,4,5-trimethoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.658759
• LogD (pH = 7.4): -1.2162038
• Log P: 1.8730305
• 摩尔折射率: 131.0764 cm^3
• 极化性: 51.263363 Å^3
• 极化表面积: 54.48 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: 1.93
• LOG S: -1.42
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 3