(1S,5R)-6-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 705758
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)cc(no1)C1CC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1onc(c1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c25-20(19-9-18(22-26-19)15-5-6-15)24-11-14-4-7-17(24)13-23(10-14)12-16-3-1-2-8-21-16/h1-3,8-9,14-15,17H,4-7,10-13H2/t14-,17+/m0/s1
• InChIKey: IOMDONIGXRLKFH-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15036042
• LogD (pH = 7.4): 1.3742738
• Log P: 1.4724295
• 摩尔折射率: 98.045 cm^3
• 极化性: 37.375957 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -1.65
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4