(4aS,8aS)-2-(3-methoxy-5-methylthiophene-2-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 587180
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCNC3)O)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CC[C@@]2([C@H](C1)CNCC2)O)C
• InChI: InChI=1S/C15H22N2O3S/c1-10-7-12(20-2)13(21-10)14(18)17-6-4-15(19)3-5-16-8-11(15)9-17/h7,11,16,19H,3-6,8-9H2,1-2H3/t11-,15-/m0/s1
• InChIKey: CTQYAYFNVYWQCK-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-(3-methoxy-5-methylthiophene-2-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-(3-methoxy-5-methylthiophene-2-carbonyl)-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[(3-methoxy-5-methyl-2-thienyl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7557497
• LogD (pH = 7.4): -1.7488985
• Log P: 0.43199494
• 摩尔折射率: 82.2659 cm^3
• 极化性: 31.577057 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.02
• LOG S: -2.33
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2