1-[(4aR,8aS)-1-[(3,4-dimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-6-yl]-2-phenylethan-1-one

• ChemBase编号: 703069
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)Cc2ccccc2)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)OC)OC)CCC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC[C@H]2[C@@H]1CCN(C2)C(=O)Cc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-29-23-11-10-20(15-24(23)30-2)17-26-13-6-9-21-18-27(14-12-22(21)26)25(28)16-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,21-22H,6,9,12-14,16-18H2,1-2H3/t21-,22+/m1/s1
• InChIKey: WAMMFDZHYNKXNX-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[(3,4-dimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-6-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[(3,4-dimethoxyphenyl)methyl]-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
• 别名: (4aR*,8aS*)-1-(3,4-dimethoxybenzyl)-6-(phenylacetyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17327568
• LogD (pH = 7.4): 1.9011624
• Log P: 3.1376996
• 摩尔折射率: 119.2571 cm^3
• 极化性: 46.493916 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.99
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4