(1R,5R)-6-(cyclopropylmethyl)-3-(dimethyl-1,3-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 463628
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(nc(o1)C)C
• Canonical SMILES: Cc1oc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H25N3O2/c1-11-16(22-12(2)18-11)17(21)20-9-14-5-6-15(10-20)19(8-14)7-13-3-4-13/h13-15H,3-10H2,1-2H3/t14-,15-/m1/s1
• InChIKey: KBCDTMHMTRHFOS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(dimethyl-1,3-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(dimethyl-1,3-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• LogD (pH = 7.4): -0.70051277
• Log P: 0.58534867
• 摩尔折射率: 84.3624 cm^3
• 极化性: 32.29355 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4156182

Provided by Chembridge

• Log P: 0.09
• LOG S: -2.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0