(1S,5R)-6-(2-methoxyethyl)-3-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 400302
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C15H22N4O3/c1-10-7-16-13(17-10)15(21)18-8-11-3-4-12(9-18)19(14(11)20)5-6-22-2/h7,11-12H,3-6,8-9H2,1-2H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: IXEAHQODLPFLEL-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 11.239917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62942386
• LogD (pH = 7.4): -0.62770563
• Log P: -0.6276225
• 摩尔折射率: 80.5415 cm^3
• 极化性: 30.688715 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.12
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4