(4aS,8aR)-6-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 595137
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)cc(=O)[nH][nH]1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C15H22N4O3/c1-2-6-19-12-5-7-18(9-10(12)3-4-14(19)21)15(22)11-8-13(20)17-16-11/h8,10,12H,2-7,9H2,1H3,(H2,16,17,20)/t10-,12+/m0/s1
• InChIKey: VTOPKSVRKDLQFG-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-oxo-1,2-dihydropyrazole-3-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 4.928365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7217945
• LogD (pH = 7.4): -2.3362722
• Log P: -1.1341978
• 摩尔折射率: 92.1975 cm^3
• 极化性: 30.765518 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.63
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3