1-[(4aR,8aS)-1-(2-methoxy-2-phenylacetyl)-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one

• ChemBase编号: 779789
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: N1(C(=O)C(c2ccccc2)OC)[C@@H]2[C@@H](CN(C(=O)COc3ccccc3)CC2)CCC1
• Canonical SMILES: COC(C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)COc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H30N2O4/c1-30-24(19-9-4-2-5-10-19)25(29)27-15-8-11-20-17-26(16-14-22(20)27)23(28)18-31-21-12-6-3-7-13-21/h2-7,9-10,12-13,20,22,24H,8,11,14-18H2,1H3/t20-,22+,24?/m1/s1
• InChIKey: PRZULMVRKCSKGZ-ZZNRJTPNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(2-methoxy-2-phenylacetyl)-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(2-methoxy-2-phenylacetyl)-octahydro-1,6-naphthyridin-6-yl]-2-phenoxyethanone
• 别名: (4aR*,8aS*)-1-[methoxy(phenyl)acetyl]-6-(phenoxyacetyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 16.583088
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.400335
• LogD (pH = 7.4): 2.400335
• Log P: 2.400335
• 摩尔折射率: 118.0408 cm^3
• 极化性: 46.18651 Å^3
• 极化表面积: 59.08 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: 3.1
• LOG S: -2.71
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5