(4aS,8aR)-6-(3-methylbenzenesulfonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 398604
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1)c1cc(ccc1)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)c1cccc(c1)C
• InChI: InChI=1S/C18H26N2O3S/c1-3-10-20-17-9-11-19(13-15(17)7-8-18(20)21)24(22,23)16-6-4-5-14(2)12-16/h4-6,12,15,17H,3,7-11,13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: NSHLAORHVFQQSI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-methylbenzenesulfonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-methylbenzenesulfonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-methylphenyl)sulfonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9446453
• LogD (pH = 7.4): 1.9446458
• Log P: 1.9446458
• 摩尔折射率: 94.6855 cm^3
• 极化性: 37.384098 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 3.18
• LOG S: -4.47
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3