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

• ChemBase编号: 731685
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN3N=C(CC3)C)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C18H30N4O3/c1-14-6-10-21(19-14)13-18(25)20-9-7-16-15(12-20)4-5-17(24)22(16)8-2-3-11-23/h15-16,23H,2-13H2,1H3/t15-,16+/m0/s1
• InChIKey: BWVWEUKUXWFBOD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-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: 15.972063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5489815
• LogD (pH = 7.4): -1.5426255
• Log P: -1.5425439
• 摩尔折射率: 95.3505 cm^3
• 极化性: 36.92141 Å^3
• 极化表面积: 76.45 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: 5
• 质子供体: 1
• Log P: -1.79
• LOG S: -1.54
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 6