(4aS,8aR)-6-(2-hydroxy-3-methylbenzoyl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 373863
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCSC)CC1
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C20H28N2O3S/c1-14-5-3-6-16(19(14)24)20(25)21-11-9-17-15(13-21)7-8-18(23)22(17)10-4-12-26-2/h3,5-6,15,17,24H,4,7-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: MJSPTCWWDQLMSV-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.55156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6642125
• LogD (pH = 7.4): 2.6351998
• Log P: 2.6645958
• 摩尔折射率: 106.1516 cm^3
• 极化性: 40.450294 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.18
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5