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

• ChemBase编号: 689435
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N4O2/c1-26-10-9-25-13-16-3-6-19(25)15-24(12-16)14-18-11-22-23-21(18)17-4-7-20(27-2)8-5-17/h4-5,7-8,11,16,19H,3,6,9-10,12-15H2,1-2H3,(H,22,23)/t16-,19+/m0/s1
• InChIKey: AOMFNKZWTCHDAC-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9011517
• LogD (pH = 7.4): 0.56098163
• Log P: 2.4644613
• 摩尔折射率: 108.4305 cm^3
• 极化性: 43.158077 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7