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

• ChemBase编号: 670560
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: n1c(scc1CN(C(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)C)c1ccccc1
• Canonical SMILES: CN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N2OS/c1-21(19(22)17-10-13-7-8-15(17)9-13)11-16-12-23-18(20-16)14-5-3-2-4-6-14/h2-8,12-13,15,17H,9-11H2,1H3/t13-,15+,17-/m1/s1
• InChIKey: PYUGTKVQNBTCPI-UKPHBRMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3237877
• LogD (pH = 7.4): 3.3238947
• Log P: 3.323896
• 摩尔折射率: 103.6725 cm^3
• 极化性: 36.30253 Å^3
• 极化表面积: 33.2 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.68
• 极化表面积: 33.2 Å^2