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

• ChemBase编号: 560634
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C20H30N6O/c1-4-5-16-8-19(24(3)23-16)20(27)26-10-15-6-7-17(26)11-25(9-15)12-18-14(2)21-13-22-18/h8,13,15,17H,4-7,9-12H2,1-3H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: DDWGAOFSGYPCCU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-(2-methyl-5-propylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-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): -1.2473423
• LogD (pH = 7.4): 0.5222861
• Log P: 0.9701542
• 摩尔折射率: 117.438 cm^3
• 极化性: 40.16256 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.19
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5