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

• ChemBase编号: 455592
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCC3CCCC3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CCC1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-14-19(15(2)27-22-14)13-24-18-9-8-17(21(24)26)11-23(12-18)20(25)10-7-16-5-3-4-6-16/h16-18H,3-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: OWBGISGPTALIEZ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8967439
• LogD (pH = 7.4): 1.8967867
• Log P: 1.8967873
• 摩尔折射率: 103.3771 cm^3
• 极化性: 39.55657 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5