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

• ChemBase编号: 469309
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C18H24F2N2O2/c1-2-8-21-10-13-6-7-15(21)12-22(11-13)17(23)14-4-3-5-16(9-14)24-18(19)20/h3-5,9,13,15,18H,2,6-8,10-12H2,1H3/t13-,15-/m1/s1
• InChIKey: ZPIWMZKZJODXBG-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20737065
• LogD (pH = 7.4): 1.8570958
• Log P: 3.3368614
• 摩尔折射率: 88.546 cm^3
• 极化性: 33.617474 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5