(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[2-methyl-2-(morpholin-4-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 735140
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(CC(N3CCOCC3)(C)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C21H36N4O2/c1-16-20(17(2)27-22-16)14-23-11-18-5-6-19(13-23)24(12-18)15-21(3,4)25-7-9-26-10-8-25/h18-19H,5-15H2,1-4H3/t18-,19+/m0/s1
• InChIKey: ZKLGQQPFRIMJEP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[2-methyl-2-(morpholin-4-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[2-methyl-2-(morpholin-4-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-(2-methyl-2-morpholin-4-ylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3552768
• LogD (pH = 7.4): -0.18093592
• Log P: 1.524621
• 摩尔折射率: 109.806 cm^3
• 极化性: 42.38298 Å^3
• 极化表面积: 44.98 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: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.07
• 极化表面积: 44.98 Å^2
• 可自由旋转的化学键: 5