(1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 664960
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nccc3)N)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)Cc1cccnc1N
• InChI: InChI=1S/C19H25N5O2/c1-12-17(13(2)26-22-12)11-24-16-6-5-15(19(24)25)9-23(10-16)8-14-4-3-7-21-18(14)20/h3-4,7,15-16H,5-6,8-11H2,1-2H3,(H2,20,21)/t15-,16+/m0/s1
• InChIKey: REIATJMETVCYFN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-amino-3-pyridinyl)methyl]-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.260111
• LogD (pH = 7.4): 0.3564431
• Log P: 0.6401215
• 摩尔折射率: 100.7982 cm^3
• 极化性: 37.53545 Å^3
• 极化表面积: 88.49 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: 1
• Log P: 0.45
• LOG S: -2.18
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4