3-{[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]sulfonyl}-N-methylbenzamide

• ChemBase编号: 319776
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@](CC1)(CCNC2)O)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C16H23N3O4S/c1-17-15(20)12-3-2-4-14(9-12)24(22,23)19-8-6-16(21)5-7-18-10-13(16)11-19/h2-4,9,13,18,21H,5-8,10-11H2,1H3,(H,17,20)/t13-,16-/m0/s1
• InChIKey: AYTBBDAKLQDBBI-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]sulfonyl}-N-methylbenzamide
• IUPAC传统名: 3-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-ylsulfonyl]-N-methylbenzamide
• 别名: 3-{[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]sulfonyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.787665
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3269515
• LogD (pH = 7.4): -3.3190107
• Log P: -1.1393691
• 摩尔折射率: 90.9111 cm^3
• 极化性: 35.75506 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 3
• Log P: 0.16
• LOG S: -3.22
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2