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

• ChemBase编号: 552329
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H30N4/c1-21-10-14-7-8-17(13-21)22(11-14)12-16-9-19-20-18(16)15-5-3-2-4-6-15/h9,14-15,17H,2-8,10-13H2,1H3,(H,19,20)/t14-,17+/m0/s1
• InChIKey: IKGAKSXGHLOMAW-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8666096
• LogD (pH = 7.4): 0.70643604
• Log P: 2.8809047
• 摩尔折射率: 91.9533 cm^3
• 极化性: 35.55215 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.71
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3