methyl 4-{[(4aR,8aS)-1-(2-methoxy-2-phenylacetyl)-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate

• ChemBase编号: 591120
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N1(C(=O)C(c2ccccc2)OC)[C@@H]2[C@@H](CN(CC2)Cc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)Cc1ccc(cc1)C(=O)OC)c1ccccc1
• InChI: InChI=1S/C26H32N2O4/c1-31-24(20-7-4-3-5-8-20)25(29)28-15-6-9-22-18-27(16-14-23(22)28)17-19-10-12-21(13-11-19)26(30)32-2/h3-5,7-8,10-13,22-24H,6,9,14-18H2,1-2H3/t22-,23+,24?/m1/s1
• InChIKey: SJVYLDOMOSAZMX-NHIDMIJISA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(4aR,8aS)-1-(2-methoxy-2-phenylacetyl)-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(4aR,8aS)-1-(2-methoxy-2-phenylacetyl)-octahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• 别名: methyl 4-{[(4aR*,8aS*)-1-[methoxy(phenyl)acetyl]octahydro-1,6-naphthyridin-6(2H)-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41424888
• LogD (pH = 7.4): 2.1402397
• Log P: 3.3844872
• 摩尔折射率: 124.4454 cm^3
• 极化性: 48.39976 Å^3
• 极化表面积: 59.08 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: 3.91
• LOG S: -2.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5