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

• ChemBase编号: 535264
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c(n(nc1)C)C)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cn1ncc(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H28N6/c1-13-18(20-12-19-13)11-23-7-15-4-5-17(10-23)24(8-15)9-16-6-21-22(3)14(16)2/h6,12,15,17H,4-5,7-11H2,1-3H3,(H,19,20)/t15-,17+/m0/s1
• InChIKey: LGFGTVDHJNCRJM-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8474212
• LogD (pH = 7.4): -0.2513339
• Log P: 0.6166441
• 摩尔折射率: 108.5617 cm^3
• 极化性: 36.997387 Å^3
• 极化表面积: 52.98 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: 0.06
• LOG S: -1.95
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4