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

• ChemBase编号: 424815
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccn1C)C
• InChI: InChI=1S/C19H26N4O2/c1-13-17(14(2)25-20-13)12-22-9-15-6-7-16(11-22)23(10-15)19(24)18-5-4-8-21(18)3/h4-5,8,15-16H,6-7,9-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: GVWHASYKQYQLJF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1-methyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1-methylpyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0860964
• LogD (pH = 7.4): 0.6716488
• Log P: 1.3319553
• 摩尔折射率: 98.1301 cm^3
• 极化性: 36.547157 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.03
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3