(4aS,8aR)-N-benzyl-4a-(hydroxymethyl)-N-methyl-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 676358
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1C[C@@]2([C@@H](CC1)NCCC2)CO)N(Cc1ccccc1)C
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H27N3O3S/c1-19(12-15-6-3-2-4-7-15)24(22,23)20-11-8-16-17(13-20,14-21)9-5-10-18-16/h2-4,6-7,16,18,21H,5,8-14H2,1H3/t16-,17-/m1/s1
• InChIKey: BIEQJJMYBFHYJC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-N-benzyl-4a-(hydroxymethyl)-N-methyl-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aS,8aR)-N-benzyl-4a-(hydroxymethyl)-N-methyl-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aS*,8aR*)-N-benzyl-4a-(hydroxymethyl)-N-methyloctahydro-1,6-naphthyridine-6(2H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 15.02154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2681668
• LogD (pH = 7.4): -2.3695827
• Log P: -0.06642858
• 摩尔折射率: 94.6008 cm^3
• 极化性: 38.114372 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.1
• LOG S: -2.17
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3