N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 417048
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: C(=O)(N[C@H]1[C@@H]2C[C@H](C1)CC2)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N[C@@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H27NO2/c1-19(2,22)9-8-13-4-3-5-16(10-13)18(21)20-17-12-14-6-7-15(17)11-14/h3-5,10,14-15,17,22H,6-9,11-12H2,1-2H3,(H,20,21)/t14-,15+,17-/m1/s1
• InChIKey: KZTNHOYFDMUUBE-HLLBOEOZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.944891
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2535615
• LogD (pH = 7.4): 3.2535617
• Log P: 3.253562
• 摩尔折射率: 88.8932 cm^3
• 极化性: 34.341904 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.07
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5