(1R,4S)-N,1,7,7-tetramethyl-3-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 543005
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H26N2O3S/c1-11(2)13-19-12(10-24-13)9-20(6)14(21)18-8-7-17(5,16(18,3)4)23-15(18)22/h10-11H,7-9H2,1-6H3/t17-,18+/m1/s1
• InChIKey: VGSNCWKIFWJRLU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-N,1,7,7-tetramethyl-3-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,1,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,1,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9657373
• LogD (pH = 7.4): 2.9663243
• Log P: 2.966332
• 摩尔折射率: 91.7048 cm^3
• 极化性: 36.20202 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.17
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4