(1r,5R,7S)-5,7-dimethyl-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 119096
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccccc1)C2)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccccc1
• InChI: InChI=1S/C16H20N2O/c1-15-8-17-10-16(2,14(15)19)11-18(9-15)13(17)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13?,15-,16+
• InChIKey: XVQQUKWZXGSIDI-VHRNVKJDSA-N

名称和登记号

名称

• IUPAC标准名: (1r,5R,7S)-5,7-dimethyl-2-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one; (5s,7s)-5,7-dimethyl-2-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1r,5R,7S)-5,7-dimethyl-2-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• 别名: (1r,5R,7S)-5,7-dimethyl-2-phenyl-1,3-diazaadamantan-6-one

登记号

• PubChem SID: 162107388
• PubChem CID: 586553

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0832071
• LogD (pH = 7.4): 2.8851237
• Log P: 2.9157414
• 摩尔折射率: 75.0106 cm^3
• 极化性: 29.688183 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds