(4aS,8aR)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 846250
• 分子式: C20H32N4O2S
• 平均质量: 392.55868
• 单一同位素质量: 392.22459728
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3n[nH]c(c3C)C)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H32N4O2S/c1-14-15(2)21-22-17(14)6-8-19(25)23-11-9-18-16(13-23)5-7-20(26)24(18)10-4-12-27-3/h16,18H,4-13H2,1-3H3,(H,21,22)/t16-,18+/m0/s1
• InChIKey: ZJRAJBUAQXUDFY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-[3-(methylthio)propyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1203171
• LogD (pH = 7.4): 1.1205536
• Log P: 1.1205566
• 摩尔折射率: 111.2364 cm^3
• 极化性: 42.317142 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.93
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7