(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 437036
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n[nH]cc3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C20H28N4O2/c25-19-7-6-16-14-23(20(26)17-8-11-21-22-17)12-10-18(16)24(19)13-9-15-4-2-1-3-5-15/h4,8,11,16,18H,1-3,5-7,9-10,12-14H2,(H,21,22)/t16-,18+/m0/s1
• InChIKey: SMFHIWVPOSOFOD-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-pyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(1H-pyrazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.320933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5618478
• LogD (pH = 7.4): 1.5613397
• Log P: 1.5618566
• 摩尔折射率: 101.8806 cm^3
• 极化性: 38.237576 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.95
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4