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

• ChemBase编号: 861096
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C18H26N4O2/c1-23-9-8-22-11-14-2-3-15(22)12-21(10-14)13-16-4-5-18(24-16)17-6-7-19-20-17/h4-7,14-15H,2-3,8-13H2,1H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: CRRPUZLRVSBDDD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8555285
• LogD (pH = 7.4): -0.25430423
• Log P: 1.6023803
• 摩尔折射率: 94.2357 cm^3
• 极化性: 37.507835 Å^3
• 极化表面积: 57.53 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.58
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 6