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

• ChemBase编号: 716460
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)[C@@H]2CN(CC(=O)N3CCNCC3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1CCNCC1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H29N5O3/c1-13-17(14(2)27-21-13)11-24-16-4-3-15(19(24)26)9-22(10-16)12-18(25)23-7-5-20-6-8-23/h15-16,20H,3-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: IIEHYEADIASQSL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-oxo-2-(piperazin-1-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-oxo-2-(piperazin-1-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[2-oxo-2-(1-piperazinyl)ethyl]-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): -4.703687
• LogD (pH = 7.4): -1.7214328
• Log P: -1.0497463
• 摩尔折射率: 101.7842 cm^3
• 极化性: 38.94649 Å^3
• 极化表面积: 81.92 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: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.25
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 4