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

• ChemBase编号: 402567
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1scnc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cncs1)O)C1CCC1
• InChI: InChI=1S/C17H25N3O2S/c21-16(13-2-1-3-13)20-7-5-17(22)4-6-19(9-14(17)10-20)11-15-8-18-12-23-15/h8,12-14,22H,1-7,9-11H2/t14-,17-/m1/s1
• InChIKey: GHOUEOQEIAVKNJ-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-(1,3-thiazol-5-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-(1,3-thiazol-5-ylmethyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-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): -1.880731
• LogD (pH = 7.4): -0.17586106
• Log P: 0.29986775
• 摩尔折射率: 90.086 cm^3
• 极化性: 35.08082 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: -0.24
• LOG S: -2.75
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3