ethyl (4aS,8aR)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 481532
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: [C@@]12(C(=O)OCC)CN(Cc3nc(sc3)C)CC[C@H]1NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1csc(n1)C
• InChI: InChI=1S/C16H25N3O2S/c1-3-21-15(20)16-6-4-7-17-14(16)5-8-19(11-16)9-13-10-22-12(2)18-13/h10,14,17H,3-9,11H2,1-2H3/t14-,16+/m1/s1
• InChIKey: HJSKYVJMZZVLKR-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6146584
• LogD (pH = 7.4): -1.0534362
• Log P: 1.0588357
• 摩尔折射率: 86.7476 cm^3
• 极化性: 34.335518 Å^3
• 极化表面积: 54.46 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5