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

• ChemBase编号: 787702
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: n1(ncc(c1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1cc(Cl)ccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN4O/c1-26-8-7-24-13-16-5-6-20(24)15-23(11-16)12-17-10-22-25(14-17)19-4-2-3-18(21)9-19/h2-4,9-10,14,16,20H,5-8,11-13,15H2,1H3/t16-,20+/m0/s1
• InChIKey: ARRDQDACARKZPU-OXJNMPFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32884875
• LogD (pH = 7.4): 1.2351004
• Log P: 2.974736
• 摩尔折射率: 106.6822 cm^3
• 极化性: 41.810944 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.32
• LOG S: -2.91
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6