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

• ChemBase编号: 424317
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)OC)CN1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c[nH]nc1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H32N4O2/c1-4-9-26-13-16-5-7-19(26)15-25(12-16)14-18-11-23-24-22(18)17-6-8-20(27-2)21(10-17)28-3/h6,8,10-11,16,19H,4-5,7,9,12-15H2,1-3H3,(H,23,24)/t16-,19+/m0/s1
• InChIKey: DLYWIPACQUPTTB-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44816408
• LogD (pH = 7.4): 1.5567316
• Log P: 3.233096
• 摩尔折射率: 113.1228 cm^3
• 极化性: 44.989323 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: 2.64
• LOG S: -3.25
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7