(4aR,8aR)-2-cyclobutanecarbonyl-7-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 841848
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1sc(cc1)CC(C)C)O
• Canonical SMILES: CC(Cc1ccc(s1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O)C
• InChI: InChI=1S/C22H34N2O2S/c1-16(2)12-19-6-7-20(27-19)15-23-10-8-22(26)9-11-24(14-18(22)13-23)21(25)17-4-3-5-17/h6-7,16-18,26H,3-5,8-15H2,1-2H3/t18-,22-/m1/s1
• InChIKey: LUBMWCNJRPJCEC-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[(5-isobutyl-2-thienyl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22668996
• LogD (pH = 7.4): 1.9355614
• Log P: 3.243534
• 摩尔折射率: 110.7133 cm^3
• 极化性: 43.21397 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5