(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 652263
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-13-16(19-12-18-13)11-20-8-14-2-3-15(10-20)22(9-14)17(23)21-4-6-24-7-5-21/h12,14-15H,2-11H2,1H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: JNPLGAKVIGKWDY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(4-morpholinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.767482
• LogD (pH = 7.4): -1.023639
• Log P: -0.6130499
• 摩尔折射率: 91.7118 cm^3
• 极化性: 35.24824 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.87
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2