(1S,5R)-3-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 484291
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H34N4O/c1-25-10-9-24-13-16-7-8-19(24)15-23(12-16)14-18-11-21-22-20(18)17-5-3-2-4-6-17/h11,16-17,19H,2-10,12-15H2,1H3,(H,21,22)/t16-,19+/m0/s1
• InChIKey: MWMVTEPQHYIIGG-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.7834015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4678506
• LogD (pH = 7.4): 1.0853784
• Log P: 2.8339293
• 摩尔折射率: 102.9968 cm^3
• 极化性: 39.919533 Å^3
• 极化表面积: 44.39 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: 2.45
• LOG S: -2.81
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6