(4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 365742
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3c(ccc(c3)OC)OC)CC2)CCC1=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C25H30N2O5/c1-30-19-7-4-17(5-8-19)15-27-22-12-13-26(16-18(22)6-11-24(27)28)25(29)21-14-20(31-2)9-10-23(21)32-3/h4-5,7-10,14,18,22H,6,11-13,15-16H2,1-3H3/t18-,22+/m1/s1
• InChIKey: NXNZDTBJQIJBQP-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2,5-dimethoxybenzoyl)-1-(4-methoxybenzyl)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): 2.0479627
• LogD (pH = 7.4): 2.047963
• Log P: 2.047963
• 摩尔折射率: 121.2944 cm^3
• 极化性: 46.64479 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.75
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3