(4aS,8aS)-4a-hydroxy-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(propan-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 325916
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: C(=O)(N1C[C@H]2[C@@](CC1)(CCN(C2)Cc1nc(sc1)C)O)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1csc(n1)C)O)C
• InChI: InChI=1S/C17H28N4O2S/c1-12(2)18-16(22)21-7-5-17(23)4-6-20(8-14(17)9-21)10-15-11-24-13(3)19-15/h11-12,14,23H,4-10H2,1-3H3,(H,18,22)/t14-,17-/m0/s1
• InChIKey: XHNAXIXVNHVTCJ-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-4a-hydroxy-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(propan-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aS,8aS)-4a-hydroxy-N-isopropyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aS*,8aS*)-4a-hydroxy-N-isopropyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.276151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7185621
• LogD (pH = 7.4): -0.34055394
• Log P: -0.18888643
• 摩尔折射率: 94.961 cm^3
• 极化性: 36.86863 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 0.51
• LOG S: -2.21
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3