(1R,5R)-3-(1-phenylcyclopropanecarbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 371589
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: C1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)(CC1)c1ccccc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H28N2O/c1-2-12-21-13-16-8-9-18(21)15-22(14-16)19(23)20(10-11-20)17-6-4-3-5-7-17/h3-7,16,18H,2,8-15H2,1H3/t16-,18-/m1/s1
• InChIKey: SBISPYZLIDUMMY-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(1-phenylcyclopropanecarbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(1-phenylcyclopropanecarbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(1-phenylcyclopropyl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.04166151
• LogD (pH = 7.4): 1.6831323
• Log P: 3.1832144
• 摩尔折射率: 93.3986 cm^3
• 极化性: 36.671364 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.44
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4