(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 476352
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1nccs1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nccs1)O)N(C)C
• InChI: InChI=1S/C15H24N4O2S/c1-17(2)14(20)19-7-4-15(21)3-6-18(9-12(15)10-19)11-13-16-5-8-22-13/h5,8,12,21H,3-4,6-7,9-11H2,1-2H3/t12-,15-/m1/s1
• InChIKey: FGAQBOBCZNFCMT-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3357112
• LogD (pH = 7.4): -1.00302
• Log P: -0.8699635
• 摩尔折射率: 86.0988 cm^3
• 极化性: 33.283714 Å^3
• 极化表面积: 59.91 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.2
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2