1-[(4aS,8aS)-7-(dimethyl-1,3-thiazol-2-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethan-1-one

• ChemBase编号: 685700
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(nc(c(s1)C)C)N1C[C@H]2[C@](CCN(C(=O)CN(C)C)C2)(CC1)O
• Canonical SMILES: CN(CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1nc(c(s1)C)C)O)C
• InChI: InChI=1S/C17H28N4O2S/c1-12-13(2)24-16(18-12)21-8-6-17(23)5-7-20(9-14(17)10-21)15(22)11-19(3)4/h14,23H,5-11H2,1-4H3/t14-,17-/m0/s1
• InChIKey: ASPLZDGJAFKMBD-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-7-(dimethyl-1,3-thiazol-2-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-7-(dimethyl-1,3-thiazol-2-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethanone
• 别名: (4aS*,8aS*)-2-(N,N-dimethylglycyl)-7-(4,5-dimethyl-1,3-thiazol-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5321699
• LogD (pH = 7.4): 0.1091746
• Log P: 0.46269
• 摩尔折射率: 96.7377 cm^3
• 极化性: 36.786896 Å^3
• 极化表面积: 59.91 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: 1
• Log P: 0.46
• LOG S: -2.16
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3