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

• ChemBase编号: 861404
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(ccn3)CCC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-4-8-24-9-7-21-19(24)13-23-10-16-5-6-17(11-23)25(20(16)26)12-18-14(2)22-27-15(18)3/h7,9,16-17H,4-6,8,10-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: AKLAWRNJKBOIBU-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19521202
• LogD (pH = 7.4): 1.0976055
• Log P: 1.1499652
• 摩尔折射率: 104.3923 cm^3
• 极化性: 39.553207 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.37
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6