3-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 691655
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: N1(C(=O)CCn2c(ncc2)CC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H30N6O/c1-3-19-21-7-9-25(19)8-6-20(27)26-11-16-4-5-17(26)12-24(10-16)13-18-15(2)22-14-23-18/h7,9,14,16-17H,3-6,8,10-13H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: ISTYMIASMIRTIX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-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): -3.0995681
• LogD (pH = 7.4): -0.47847605
• Log P: 0.3320381
• 摩尔折射率: 105.2846 cm^3
• 极化性: 40.457817 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.31
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6