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

• ChemBase编号: 779593
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C21H25N5O/c1-2-9-22-17(3-1)13-25-11-16-4-5-18(14-25)26(12-16)15-19-6-7-21(27-19)20-8-10-23-24-20/h1-3,6-10,16,18H,4-5,11-15H2,(H,23,24)/t16-,18+/m0/s1
• InChIKey: ZEWXUYRGBHRUBL-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.124878
• LogD (pH = 7.4): 0.8451522
• Log P: 2.2376282
• 摩尔折射率: 105.1257 cm^3
• 极化性: 41.841156 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -0.73
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5