4-[(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-decahydro-1,6-naphthyridine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 764946
• 分子式: C26H33FN2O4
• 平均质量: 456.5496232
• 单一同位素质量: 456.24243577
• SMILES: C(=O)(N1[C@@H]2[C@@H](CN(C(=O)Cc3c(F)cccc3)CC2)CCC1)C1C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C26H33FN2O4/c27-21-9-3-2-7-18(21)15-23(30)28-14-10-22-19(17-28)8-6-13-29(22)25(32)20-16-24(31)33-26(20)11-4-1-5-12-26/h2-3,7,9,19-20,22H,1,4-6,8,10-17H2/t19-,20?,22+/m1/s1
• InChIKey: SPWTWGUAYSXXPF-OBIJOXKXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-decahydro-1,6-naphthyridine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-[(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-octahydro-1,6-naphthyridine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• 别名: 4-{[(4aR*,8aS*)-6-[(2-fluorophenyl)acetyl]octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.236965
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5727518
• LogD (pH = 7.4): 2.5727537
• Log P: 2.5727537
• 摩尔折射率: 120.8598 cm^3
• 极化性: 47.129173 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.84
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3