1-[(4aR,8aR)-7-cyclopentanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 655053
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C(=O)Cc1sccc1)C2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O)Cc1cccs1
• InChI: InChI=1S/C20H28N2O3S/c23-18(12-17-6-3-11-26-17)21-9-7-20(25)8-10-22(14-16(20)13-21)19(24)15-4-1-2-5-15/h3,6,11,15-16,25H,1-2,4-5,7-10,12-14H2/t16-,20-/m1/s1
• InChIKey: KNNLONARZDPIBY-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-cyclopentanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-cyclopentanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(thiophen-2-yl)ethanone
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-(2-thienylacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2028452
• LogD (pH = 7.4): 1.2028465
• Log P: 1.2028466
• 摩尔折射率: 100.9649 cm^3
• 极化性: 39.327312 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3