(4aS,8aR)-6-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 644974
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN3N=C(CC3)C)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN1CCC(=N1)C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)6-11-23-17-8-9-21(12-16(17)4-5-18(23)24)19(25)13-22-10-7-15(3)20-22/h14,16-17H,4-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: YOZNOKFMBKLGPZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methylbutyl)-6-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 18.927946
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17471611
• LogD (pH = 7.4): 0.18107213
• Log P: 0.18115377
• 摩尔折射率: 97.9704 cm^3
• 极化性: 38.11584 Å^3
• 极化表面积: 56.22 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: 0.26
• LOG S: -3.27
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5