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

• ChemBase编号: 684237
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCN3CCCC3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CCN1CCCC1
• InChI: InChI=1S/C20H30N4O3/c1-14-18(15(2)27-21-14)13-24-17-6-5-16(20(24)26)11-23(12-17)19(25)7-10-22-8-3-4-9-22/h16-17H,3-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: KGQWCBXSSSGTGY-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-[3-(pyrrolidin-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(pyrrolidin-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[3-(1-pyrrolidinyl)propanoyl]-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): -3.2393339
• LogD (pH = 7.4): -1.906443
• Log P: 0.12899226
• 摩尔折射率: 103.2692 cm^3
• 极化性: 39.25094 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.6
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5