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

• ChemBase编号: 367030
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(ncc3)N)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Nc1nccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H23N5O3/c1-11-16(12(2)27-22-11)10-24-15-4-3-14(19(24)26)8-23(9-15)18(25)13-5-6-21-17(20)7-13/h5-7,14-15H,3-4,8-10H2,1-2H3,(H2,20,21)/t14-,15+/m0/s1
• InChIKey: HKQHWGWKSGOJNV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-aminopyridine-4-carbonyl)-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-aminopyridine-4-carbonyl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-aminoisonicotinoyl)-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): -0.12396405
• LogD (pH = 7.4): -0.005049136
• Log P: -0.003282851
• 摩尔折射率: 101.1273 cm^3
• 极化性: 37.060917 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.84
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 3