(4aS,8aR)-6-[(4-methylpiperazin-1-yl)sulfonyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 701700
• 分子式: C16H30N4O3S
• 平均质量: 358.4994
• 单一同位素质量: 358.20386184
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1)N1CCN(CC1)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C16H30N4O3S/c1-3-7-20-15-6-8-19(13-14(15)4-5-16(20)21)24(22,23)18-11-9-17(2)10-12-18/h14-15H,3-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: LCLYPYKANIXGHZ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0263085
• LogD (pH = 7.4): -0.9165362
• Log P: -0.8448844
• 摩尔折射率: 94.1135 cm^3
• 极化性: 37.621788 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.59
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2