(4aR,8aR)-2-cyclopentanecarbonyl-7-(1,3-thiazol-5-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 492974
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1scnc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cncs1)O)C1CCCC1
• InChI: InChI=1S/C18H27N3O2S/c22-17(14-3-1-2-4-14)21-8-6-18(23)5-7-20(10-15(18)11-21)12-16-9-19-13-24-16/h9,13-15,23H,1-8,10-12H2/t15-,18-/m1/s1
• InChIKey: UGVZYMFYBRFMNG-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-(1,3-thiazol-5-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-(1,3-thiazol-5-ylmethyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-(1,3-thiazol-5-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4361628
• LogD (pH = 7.4): 0.2687076
• Log P: 0.7444364
• 摩尔折射率: 94.687 cm^3
• 极化性: 36.91619 Å^3
• 极化表面积: 56.67 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: 0.33
• LOG S: -3.34
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3