methyl 4-{[(4aR,8aS)-1-[3-(pyridin-3-yl)propanoyl]-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate

• ChemBase编号: 454425
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(C(=O)OC)cc2)CCC1)C(=O)CCc1cnccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCCN2C(=O)CCc1cccnc1
• InChI: InChI=1S/C25H31N3O3/c1-31-25(30)21-9-6-20(7-10-21)17-27-15-12-23-22(18-27)5-3-14-28(23)24(29)11-8-19-4-2-13-26-16-19/h2,4,6-7,9-10,13,16,22-23H,3,5,8,11-12,14-15,17-18H2,1H3/t22-,23+/m1/s1
• InChIKey: LHXMRIHPXOOKMM-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(4aR,8aS)-1-[3-(pyridin-3-yl)propanoyl]-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(4aR,8aS)-1-[3-(pyridin-3-yl)propanoyl]-octahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• 别名: methyl 4-{[(4aR*,8aS*)-1-[3-(3-pyridinyl)propanoyl]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): -0.3787358
• LogD (pH = 7.4): 1.4378446
• Log P: 2.6834154
• 摩尔折射率: 120.8001 cm^3
• 极化性: 46.813404 Å^3
• 极化表面积: 62.74 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: 2.35
• LOG S: -3.63
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6