(4aR,8aR)-2-methanesulfonyl-7-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 509629
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: c12n(c(c(n1)C)CN1C[C@H]3[C@](CCN(S(=O)(=O)C)C3)(CC1)O)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1CC[C@@]3([C@H](C1)CN(CC3)S(=O)(=O)C)O)ccs2
• InChI: InChI=1S/C16H24N4O3S2/c1-12-14(20-7-8-24-15(20)17-12)11-18-5-3-16(21)4-6-19(25(2,22)23)10-13(16)9-18/h7-8,13,21H,3-6,9-11H2,1-2H3/t13-,16-/m1/s1
• InChIKey: DBBNASJLNIHRDW-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.385324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0029306
• LogD (pH = 7.4): -1.5420415
• Log P: -1.3493143
• 摩尔折射率: 108.6177 cm^3
• 极化性: 38.238987 Å^3
• 极化表面积: 78.15 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.11
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 2