(4aR,8aS)-6-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 715537
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(OCc3ccccc3)cc2)OC)CCC1=O)Cc1cnccc1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1
• InChI: InChI=1S/C29H33N3O3/c1-34-28-16-23(9-11-27(28)35-21-22-6-3-2-4-7-22)18-31-15-13-26-25(20-31)10-12-29(33)32(26)19-24-8-5-14-30-17-24/h2-9,11,14,16-17,25-26H,10,12-13,15,18-21H2,1H3/t25-,26+/m1/s1
• InChIKey: BDORAIHDKCZDAF-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[4-(benzyloxy)-3-methoxybenzyl]-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.44
• 极化表面积: 54.9 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51206326
• LogD (pH = 7.4): 2.3428476
• Log P: 3.3558393
• 摩尔折射率: 136.9578 cm^3
• 极化性: 53.343983 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8