methyl N-{2-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}carbamate

• ChemBase编号: 725954
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1([C@H]2[C@H](CN(C(=O)CNC(=O)OC)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: COC(=O)NCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C20H27N3O4/c1-27-20(26)21-13-19(25)22-11-10-17-16(14-22)7-8-18(24)23(17)12-9-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H,21,26)/t16-,17+/m0/s1
• InChIKey: JOCARWHPPXEOMR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-oxo-2-[(4aS*,8aR*)-2-oxo-1-(2-phenylethyl)octahydro-1,6-naphthyridin-6(2H)-yl]ethyl}carbamate

理论计算性质

JChem

• Acid pKa: 13.590522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46947107
• LogD (pH = 7.4): 0.46947107
• Log P: 0.46947134
• 摩尔折射率: 100.4164 cm^3
• 极化性: 39.002796 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.83
• LOG S: -3.49
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6