4-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridine-6-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 859172
• 分子式: C17H28N2O4S
• 平均质量: 356.48022
• 单一同位素质量: 356.17697839
• SMILES: S1(=O)(=O)CCC(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H28N2O4S/c1-2-8-19-15-5-9-18(12-14(15)3-4-16(19)20)17(21)13-6-10-24(22,23)11-7-13/h13-15H,2-12H2,1H3/t14-,15+/m0/s1
• InChIKey: LUHIKMMYQSWCRD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridine-6-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[(4aS,8aR)-2-oxo-1-propyl-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: (4aS*,8aR*)-6-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87847924
• LogD (pH = 7.4): -0.8784775
• Log P: -0.8784775
• 摩尔折射率: 91.9995 cm^3
• 极化性: 36.508896 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.2
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3