(1R,2R,3S,4S)-2-benzoyl-3-phenylbicyclo[2.2.1]heptan-2-amine

• ChemBase编号: 5516
• 分子式: C20H21NO
• 平均质量: 291.38684
• 单一同位素质量: 291.1623143
• SMILES: c1(ccccc1)C(=O)[C@]1([C@@H]2CC[C@@H](C2)[C@H]1c1ccccc1)N
• Canonical SMILES: O=C([C@@]1(N)[C@@H]2CC[C@H]([C@H]1c1ccccc1)C2)c1ccccc1
• InChI: InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1
• InChIKey: XJQDTOANLAPEIM-JRBPQWBISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3S,4S)-2-benzoyl-3-phenylbicyclo[2.2.1]heptan-2-amine
• IUPAC传统名: (1R,2R,3S,4S)-2-benzoyl-3-phenylbicyclo[2.2.1]heptan-2-amine
• 别名: (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE

登记号

• PubChem SID: 160968944; 99444354
• PubChem CID: 446476

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5349358
• LogD (pH = 7.4): 3.2291079
• Log P: 3.8766553
• 摩尔折射率: 88.0581 cm^3
• 极化性: 34.821896 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.56
• LOG S: -4.95
• 溶解度: 3.23e-03 g/l

详细说明

DrugBank - DB07883

Drug information: experimental