(1R,2R,4R)-N-[(6-chloropyridin-3-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 448860
• 分子式: C15H17ClN2O
• 平均质量: 276.76128
• 单一同位素质量: 276.10294085
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(Cc1cnc(Cl)cc1)C
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N(Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C15H17ClN2O/c1-18(9-11-3-5-14(16)17-8-11)15(19)13-7-10-2-4-12(13)6-10/h2-5,8,10,12-13H,6-7,9H2,1H3/t10-,12+,13-/m1/s1
• InChIKey: FTHBWMITYHHNQG-KGYLQXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[(6-chloropyridin-3-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[(6-chloropyridin-3-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[(6-chloropyridin-3-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 77.5939 cm^3
• 极化性: 29.282732 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1654012
• LogD (pH = 7.4): 2.1654105
• Log P: 2.1654105

Provided by Chembridge

• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.77