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

• ChemBase编号: 331269
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN3N=C(CC3)C)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C18H30N4O2/c1-3-4-9-22-16-8-10-20(12-15(16)5-6-17(22)23)18(24)13-21-11-7-14(2)19-21/h15-16H,3-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: GTXLEUOWTGGBFY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-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-butyl-6-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-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): -0.11230298
• LogD (pH = 7.4): -0.10594696
• Log P: -0.10586532
• 摩尔折射率: 93.4218 cm^3
• 极化性: 36.27768 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: -0.09
• LOG S: -2.87
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5