(4aR,8aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 727364
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(sc1)CC)O)N1CCCC1
• Canonical SMILES: CCc1scc(n1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C19H30N4O2S/c1-2-17-20-16(14-26-17)13-21-9-5-19(25)6-10-23(12-15(19)11-21)18(24)22-7-3-4-8-22/h14-15,25H,2-13H2,1H3/t15-,19-/m1/s1
• InChIKey: HUSPGADHWNQKLU-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.114381
• LogD (pH = 7.4): 0.23010592
• Log P: 0.36773998
• 摩尔折射率: 102.8582 cm^3
• 极化性: 39.819134 Å^3
• 极化表面积: 59.91 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: 1.0
• LOG S: -2.81
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3