methyl 3-[(4aR,8aS)-6-(2-phenylethyl)-decahydro-1,6-naphthyridine-1-carbonyl]benzoate

• ChemBase编号: 864425
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)[C@@H]2[C@@H](CN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)CCc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c1-30-25(29)21-10-5-9-20(17-21)24(28)27-14-6-11-22-18-26(16-13-23(22)27)15-12-19-7-3-2-4-8-19/h2-5,7-10,17,22-23H,6,11-16,18H2,1H3/t22-,23+/m1/s1
• InChIKey: UFNUPPVPLMRJDO-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4aR,8aS)-6-(2-phenylethyl)-decahydro-1,6-naphthyridine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-[(4aR,8aS)-6-(2-phenylethyl)-octahydro-1,6-naphthyridine-1-carbonyl]benzoate
• 别名: methyl 3-{[(4aR*,8aS*)-6-(2-phenylethyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4278628
• LogD (pH = 7.4): 1.8329837
• Log P: 3.765015
• 摩尔折射率: 119.0596 cm^3
• 极化性: 45.58103 Å^3
• 极化表面积: 49.85 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: 3.81
• LOG S: -4.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5