6-[(4aR,8aS)-6-(4-phenylbutanoyl)-decahydro-1,6-naphthyridine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 661943
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H34N2O4/c1-26(2)17-21(29)16-23(32-26)25(31)28-14-7-11-20-18-27(15-13-22(20)28)24(30)12-6-10-19-8-4-3-5-9-19/h3-5,8-9,16,20,22H,6-7,10-15,17-18H2,1-2H3/t20-,22+/m1/s1
• InChIKey: PXHBSXMJSGQXCZ-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.352371
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.586317
• LogD (pH = 7.4): 2.5863209
• Log P: 2.5863209
• 摩尔折射率: 124.6216 cm^3
• 极化性: 47.916958 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.45
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5