(1R,2R,4R)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 399580
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)CCc1scnc1C
• InChI: InChI=1S/C15H20N2OS/c1-10-14(19-9-16-10)5-6-17(2)15(18)13-8-11-3-4-12(13)7-11/h3-4,9,11-13H,5-8H2,1-2H3/t11-,12+,13-/m1/s1
• InChIKey: LYQGGLAGIRATQU-FRRDWIJNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.69
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.7697961
• LogD (pH = 7.4): 1.7701205
• Log P: 1.7701247
• 摩尔折射率: 78.3341 cm^3
• 极化性: 29.630493 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2