(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[3-(prop-2-en-1-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 856328
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H28N4O2/c1-3-9-28-20-6-4-5-18(10-20)22(27)26-12-17-7-8-19(26)13-25(11-17)14-21-16(2)23-15-24-21/h3-6,10,15,17,19H,1,7-9,11-14H2,2H3,(H,23,24)/t17-,19+/m0/s1
• InChIKey: OCMUGUBWFVHFDG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[3-(prop-2-en-1-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[3-(prop-2-en-1-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[3-(allyloxy)benzoyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17635117
• LogD (pH = 7.4): 1.5434036
• Log P: 1.9193969
• 摩尔折射率: 110.4636 cm^3
• 极化性: 42.091278 Å^3
• 极化表面积: 61.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.75
• 极化表面积: 61.46 Å^2